N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide

C83H87N21O9 — CID 158328608

IUPACN-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3CO)nc3ccccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3CO)nc3ncccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3nc[nH]c23)c1
InChIInChI=1S/C29H30N6O3.C28H29N7O3.C26H28N8O3/c1-3-27(37)30-21-7-6-8-23(18-21)38-28-24-9-4-5-10-26(24)32-29(33-28)31-25-12-11-22(17-20(25)19-36)35-15-13-34(2)14-16-35;1-3-25(37)30-20-6-4-7-22(17-20)38-27-23-8-5-11-29-26(23)32-28(33-27)31-24-10-9-21(16-19(24)18-36)35-14-12-34(2)13-15-35;1-4-22(35)29-17-6-5-7-19(14-17)37-25-23-24(28-16-27-23)31-26(32-25)30-20-9-8-18(15-21(20)36-3)34-12-10-33(2)11-13-34/h3-12,17-18,36H,1,13-16,19H2,2H3,(H,30,37)(H,31,32,33);3-11,16-17,36H,1,12-15,18H2,2H3,(H,30,37)(H,29,31,32,33);4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H2,27,28,30,31,32)
InChIKeyGPSLGIXLRINECQ-UHFFFAOYSA-N
MW1522.75 g/mol
LogP12.24
Rot. Bonds24

About N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide

N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide (PubChem CID 158328608) has the molecular formula C83H87N21O9 and a molecular weight of 1522.75 g/mol. Its IUPAC name is N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
PubChem CID158328608
Molecular FormulaC83H87N21O9
Molecular Weight1522.75 g/mol
Exact Mass1521.70
IUPAC NameN-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3CO)nc3ccccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3CO)nc3ncccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3nc[nH]c23)c1
InChIInChI=1S/C29H30N6O3.C28H29N7O3.C26H28N8O3/c1-3-27(37)30-21-7-6-8-23(18-21)38-28-24-9-4-5-10-26(24)32-29(33-28)31-25-12-11-22(17-20(25)19-36)35-15-13-34(2)14-16-35;1-3-25(37)30-20-6-4-7-22(17-20)38-27-23-8-5-11-29-26(23)32-28(33-27)31-24-10-9-21(16-19(24)18-36)35-14-12-34(2)13-15-35;1-4-22(35)29-17-6-5-7-19(14-17)37-25-23-24(28-16-27-23)31-26(32-25)30-20-9-8-18(15-21(20)36-3)34-12-10-33(2)11-13-34/h3-12,17-18,36H,1,13-16,19H2,2H3,(H,30,37)(H,31,32,33);3-11,16-17,36H,1,12-15,18H2,2H3,(H,30,37)(H,29,31,32,33);4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H2,27,28,30,31,32)
InChIKeyGPSLGIXLRINECQ-UHFFFAOYSA-N
XLogP12.24
TPSA339.12 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001522.75
LogP ≤ 512.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)-N4-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581764
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155513491
1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155516489
1-[(3R)-3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155526236
1-[(3R)-3-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155527121
1-[(3R)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155534208
1-[(3S)-3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155559509
(E)-N-[7-hydroxy-4-(4-imidazo[1,2-c]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168271684
1-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 168283205
(E)-N-[7-hydroxy-4-(4-imidazo[1,2-a]pyridin-6-yloxy-3-methylanilino)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168292331
1-[4-[5-(6-Piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]piperazin-1-yl]ethanone
CID 117728154
US11548900, Example 132
CID 139474138

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide (CID 158328608) is N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3CO)nc3ccccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3CO)nc3ncccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3nc[nH]c23)c1.
What is the InChIKey of N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is GPSLGIXLRINECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3.C28H29N7O3.C26H28N8O3/c1-3-27(37)30-21-7-6-8-23(18-21)38-28-24-9-4-5-10-26(24)32-29(33-28)31-25-12-11-22(17-20(25)19-36)35-15-13-34(2)14-16-35;1-3-25(37)30-20-6-4-7-22(17-20)38-27-23-8-5-11-29-26(23)32-28(33-27)31-24-10-9-21(16-19(24)18-36)35-14-12-34(2)13-15-35;1-4-22(35)29-17-6-5-7-19(14-17)37-25-23-24(28-16-27-23)31-26(32-25)30-20-9-8-18(15-21(20)36-3)34-12-10-33(2)11-13-34/h3-12,17-18,36H,1,13-16,19H2,2H3,(H,30,37)(H,31,32,33);3-11,16-17,36H,1,12-15,18H2,2H3,(H,30,37)(H,29,31,32,33);4-9,14-16H,1,10-13H2,2-3H3,(H,29,35)(H2,27,28,30,31,32).
What are the key properties of N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 1522.75 g/mol, XLogP of 12.24, 24 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[2-[2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]quinazolin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 158328608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).