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

C28H33N7O — CID 163216075

IUPACN-[3-[[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN2CCc3c(C)nc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C28H33N7O/c1-4-26(36)30-23-7-5-6-21(18-23)19-35-13-12-25-20(2)29-28(32-27(25)35)31-22-8-10-24(11-9-22)34-16-14-33(3)15-17-34/h4-11,18H,1,12-17,19H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyKMVCVLAGAGCWTP-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.97
Rot. Bonds7

About 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

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 (PubChem CID 163216075) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
PubChem CID163216075
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC NameN-[3-[[4-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN2CCc3c(C)nc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C28H33N7O/c1-4-26(36)30-23-7-5-6-21(18-23)19-35-13-12-25-20(2)29-28(32-27(25)35)31-22-8-10-24(11-9-22)34-16-14-33(3)15-17-34/h4-11,18H,1,12-17,19H2,2-3H3,(H,30,36)(H,29,31,32)
InChIKeyKMVCVLAGAGCWTP-UHFFFAOYSA-N
XLogP3.97
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]cyclopropanecarboxamide
CID 175337728
N-[3-[7-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398718
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
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
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 165398776
N-[3-[7-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-c]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 122474344
N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 142770919
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide
CID 71478951
N-[3-[7-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398764

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(CN2CCc3c(C)nc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of 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?
The InChIKey is KMVCVLAGAGCWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-4-26(36)30-23-7-5-6-21(18-23)19-35-13-12-25-20(2)29-28(32-27(25)35)31-22-8-10-24(11-9-22)34-16-14-33(3)15-17-34/h4-11,18H,1,12-17,19H2,2-3H3,(H,30,36)(H,29,31,32).
What are the key properties of 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?
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 has a molecular weight of 483.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163216075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).