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

C33H36N8O — CID 162356238

IUPAC4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(N3CCN(C)CC3)cc2)c2cc[nH]c2n1
InChIInChI=1S/C33H36N8O/c1-22-27(6-5-7-29(22)36-33(42)23-8-12-25(13-9-23)39(2)3)31-37-30-28(16-17-34-30)32(38-31)35-24-10-14-26(15-11-24)41-20-18-40(4)19-21-41/h5-17H,18-21H2,1-4H3,(H,36,42)(H2,34,35,37,38)
InChIKeyFYAALLPTPOGOOJ-UHFFFAOYSA-N
MW560.71 g/mol
LogP5.75
Rot. Bonds7

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

4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide (PubChem CID 162356238) has the molecular formula C33H36N8O and a molecular weight of 560.71 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide
PubChem CID162356238
Molecular FormulaC33H36N8O
Molecular Weight560.71 g/mol
Exact Mass560.30
IUPAC Name4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(N3CCN(C)CC3)cc2)c2cc[nH]c2n1
InChIInChI=1S/C33H36N8O/c1-22-27(6-5-7-29(22)36-33(42)23-8-12-25(13-9-23)39(2)3)31-37-30-28(16-17-34-30)32(38-31)35-24-10-14-26(15-11-24)41-20-18-40(4)19-21-41/h5-17H,18-21H2,1-4H3,(H,36,42)(H2,34,35,37,38)
InChIKeyFYAALLPTPOGOOJ-UHFFFAOYSA-N
XLogP5.75
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide (CID 162356238) is 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(N(C)C)cc2)cccc1-c1nc(Nc2ccc(N3CCN(C)CC3)cc2)c2cc[nH]c2n1.
What is the InChIKey of 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide?
The InChIKey is FYAALLPTPOGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O/c1-22-27(6-5-7-29(22)36-33(42)23-8-12-25(13-9-23)39(2)3)31-37-30-28(16-17-34-30)32(38-31)35-24-10-14-26(15-11-24)41-20-18-40(4)19-21-41/h5-17H,18-21H2,1-4H3,(H,36,42)(H2,34,35,37,38).
What are the key properties of 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide?
4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide has a molecular weight of 560.71 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[2-methyl-3-[4-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]benzamide is sourced from PubChem (CID 162356238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).