N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide

C27H29N7O — CID 118475723

IUPACN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C27H29N7O/c1-3-25(35)29-23-6-4-5-20(17-23)19-34-12-11-21-18-28-27(31-26(21)34)30-22-7-9-24(10-8-22)33-15-13-32(2)14-16-33/h3-12,17-18H,1,13-16,19H2,2H3,(H,29,35)(H,28,30,31)
InChIKeyANOFFSQRETVGHH-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.10
Rot. Bonds7

About N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide

N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide (PubChem CID 118475723) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
PubChem CID118475723
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC NameN-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C27H29N7O/c1-3-25(35)29-23-6-4-5-20(17-23)19-34-12-11-21-18-28-27(31-26(21)34)30-22-7-9-24(10-8-22)33-15-13-32(2)14-16-33/h3-12,17-18H,1,13-16,19H2,2H3,(H,29,35)(H,28,30,31)
InChIKeyANOFFSQRETVGHH-UHFFFAOYSA-N
XLogP4.10
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.10
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

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Jnk-IN-7
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Stk16-IN-1
CID 58525066
1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
CID 162396659
Imidazopyridine 18a
CID 5329351
Imidazopyridine 18d
CID 5329354
2,4-Disubstituted Pyrimidine 2b
CID 5329415
N-(3,5-dimethylphenyl)-4-(2-phenyl-1H-imidazol-1-yl)pyrimidin-2-amine
CID 5329417
2,4-Disubstituted Pyrimidine 3d
CID 5329429
2,4-Disubstituted Pyrimidine 4b
CID 5329431
2,4-Disubstituted Pyrimidine 4c
CID 5329432
2,4-Disubstituted Pyrimidine 4e
CID 5329434

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide (CID 118475723) is N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is ANOFFSQRETVGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-3-25(35)29-23-6-4-5-20(17-23)19-34-12-11-21-18-28-27(31-26(21)34)30-22-7-9-24(10-8-22)33-15-13-32(2)14-16-33/h3-12,17-18H,1,13-16,19H2,2H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 467.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).