methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate

C30H32N6O4 — CID 10239643

IUPACmethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C30H32N6O4/c1-20(37)31-15-16-32-26-23-19-24(33-27(23)35-25(34-26)21-9-5-3-6-10-21)28(38)36-17-13-30(14-18-36,29(39)40-2)22-11-7-4-8-12-22/h3-12,19H,13-18H2,1-2H3,(H,31,37)(H2,32,33,34,35)
InChIKeyYOWJBTPFVCEGOJ-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.52
Rot. Bonds8

About methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 10239643) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate
PubChem CID10239643
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Namemethyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C30H32N6O4/c1-20(37)31-15-16-32-26-23-19-24(33-27(23)35-25(34-26)21-9-5-3-6-10-21)28(38)36-17-13-30(14-18-36,29(39)40-2)22-11-7-4-8-12-22/h3-12,19H,13-18H2,1-2H3,(H,31,37)(H2,32,33,34,35)
InChIKeyYOWJBTPFVCEGOJ-UHFFFAOYSA-N
XLogP3.52
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3H)Osip339391
CID 5311041
N-[2-[[2-phenyl-6-[4-(3-phenyl-2,2,3,3-tetratritiopropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 44583203
methyl 2-[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 127046847
N-ethyl-4-(3-phenylmorpholin-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137650313
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 118710466
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide
CID 118710470
methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189155
methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189167
methyl 3-[[4-[(dimethylamino)methyl]-1-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189175
methyl 3-[[4-[(dimethylamino)methyl]-1-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189176
Methyl 8-[[4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methylamino]-8-oxooctanoate
CID 137636511
Methyl 8-[[4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]octanoate
CID 137653841

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate (CID 10239643) is methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1.
What is the InChIKey of methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is YOWJBTPFVCEGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-20(37)31-15-16-32-26-23-19-24(33-27(23)35-25(34-26)21-9-5-3-6-10-21)28(38)36-17-13-30(14-18-36,29(39)40-2)22-11-7-4-8-12-22/h3-12,19H,13-18H2,1-2H3,(H,31,37)(H2,32,33,34,35).
What are the key properties of methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10239643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).