N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide

C30H36N10O — CID 118420789

IUPACN-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(N5CCN(C6CCN(C)CC6)CC5)cc4)nc32)c1
InChIInChI=1S/C30H36N10O/c1-3-26(41)33-22-5-4-6-25(19-22)40-20-32-27-28(31)35-30(36-29(27)40)34-21-7-9-23(10-8-21)38-15-17-39(18-16-38)24-11-13-37(2)14-12-24/h3-10,19-20,24H,1,11-18H2,2H3,(H,33,41)(H3,31,34,35,36)
InChIKeyRNQAHBGPNGIYMJ-UHFFFAOYSA-N
MW552.69 g/mol
LogP3.48
Rot. Bonds7

About N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide

N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide (PubChem CID 118420789) has the molecular formula C30H36N10O and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
PubChem CID118420789
Molecular FormulaC30H36N10O
Molecular Weight552.69 g/mol
Exact Mass552.31
IUPAC NameN-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(N5CCN(C6CCN(C)CC6)CC5)cc4)nc32)c1
InChIInChI=1S/C30H36N10O/c1-3-26(41)33-22-5-4-6-25(19-22)40-20-32-27-28(31)35-30(36-29(27)40)34-21-7-9-23(10-8-21)38-15-17-39(18-16-38)24-11-13-37(2)14-12-24/h3-10,19-20,24H,1,11-18H2,2H3,(H,33,41)(H3,31,34,35,36)
InChIKeyRNQAHBGPNGIYMJ-UHFFFAOYSA-N
XLogP3.48
TPSA120.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118421241
N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide
CID 118420633
N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420935
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474629
N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474759
N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide
CID 118421069
N-[3-[[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 163216075
9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
CID 118420828
N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide
CID 118420645
N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420566
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide (CID 118420789) is N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(N5CCN(C6CCN(C)CC6)CC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is RNQAHBGPNGIYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O/c1-3-26(41)33-22-5-4-6-25(19-22)40-20-32-27-28(31)35-30(36-29(27)40)34-21-7-9-23(10-8-21)38-15-17-39(18-16-38)24-11-13-37(2)14-12-24/h3-10,19-20,24H,1,11-18H2,2H3,(H,33,41)(H3,31,34,35,36).
What are the key properties of N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide?
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 552.69 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118420789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).