N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C28H30N8O2 — CID 170790793

IUPACN-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCOc1cc(CN2CCN(C)CC2)ccc1Nc1nc(-c2ccc(C(=O)NCC#N)cc2)c2cc[nH]c2n1
InChIInChI=1S/C28H30N8O2/c1-35-13-15-36(16-14-35)18-19-3-8-23(24(17-19)38-2)32-28-33-25(22-9-11-30-26(22)34-28)20-4-6-21(7-5-20)27(37)31-12-10-29/h3-9,11,17H,12-16,18H2,1-2H3,(H,31,37)(H2,30,32,33,34)
InChIKeyHQPSKJKTJIJENG-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.38
Rot. Bonds8

About N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 170790793) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID170790793
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC NameN-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCOc1cc(CN2CCN(C)CC2)ccc1Nc1nc(-c2ccc(C(=O)NCC#N)cc2)c2cc[nH]c2n1
InChIInChI=1S/C28H30N8O2/c1-35-13-15-36(16-14-35)18-19-3-8-23(24(17-19)38-2)32-28-33-25(22-9-11-30-26(22)34-28)20-4-6-21(7-5-20)27(37)31-12-10-29/h3-9,11,17H,12-16,18H2,1-2H3,(H,31,37)(H2,30,32,33,34)
InChIKeyHQPSKJKTJIJENG-UHFFFAOYSA-N
XLogP3.38
TPSA122.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;molecular hydrogen
CID 145476375
2-N-[2-methoxy-4-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167015498
[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 155321577
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 25196891
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone
CID 137418213
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 44581728
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180
4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 71019257
3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 55727960
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 170790793) is N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is COc1cc(CN2CCN(C)CC2)ccc1Nc1nc(-c2ccc(C(=O)NCC#N)cc2)c2cc[nH]c2n1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is HQPSKJKTJIJENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-35-13-15-36(16-14-35)18-19-3-8-23(24(17-19)38-2)32-28-33-25(22-9-11-30-26(22)34-28)20-4-6-21(7-5-20)27(37)31-12-10-29/h3-9,11,17H,12-16,18H2,1-2H3,(H,31,37)(H2,30,32,33,34).
What are the key properties of N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 510.60 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 170790793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).