2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C30H37N9O4 — CID 77275838

IUPAC2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)NCC(=O)N1C2CCC1CN(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C(=O)C2
InChIInChI=1S/C30H37N9O4/c1-18(40)31-16-27(42)38-21-8-9-23(38)17-37(26(41)13-21)22-10-11-25(32-15-22)34-30-33-14-19-12-24(29(43)36(2)3)39(28(19)35-30)20-6-4-5-7-20/h10-12,14-15,20-21,23H,4-9,13,16-17H2,1-3H3,(H,31,40)(H,32,33,34,35)
InChIKeyBRQKQTKOGULFRA-UHFFFAOYSA-N
MW587.69 g/mol
LogP2.62
Rot. Bonds7

About 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 77275838) has the molecular formula C30H37N9O4 and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID77275838
Molecular FormulaC30H37N9O4
Molecular Weight587.69 g/mol
Exact Mass587.30
IUPAC Name2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)NCC(=O)N1C2CCC1CN(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C(=O)C2
InChIInChI=1S/C30H37N9O4/c1-18(40)31-16-27(42)38-21-8-9-23(38)17-37(26(41)13-21)22-10-11-25(32-15-22)34-30-33-14-19-12-24(29(43)36(2)3)39(28(19)35-30)20-6-4-5-7-20/h10-12,14-15,20-21,23H,4-9,13,16-17H2,1-3H3,(H,31,40)(H,32,33,34,35)
InChIKeyBRQKQTKOGULFRA-UHFFFAOYSA-N
XLogP2.62
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159131132
7-cyclohexyl-N,N-dimethyl-2-[[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67356350
7-cyclopentyl-N,N-dimethyl-2-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 126538869
7-cyclohexyl-N,N-dimethyl-2-[[5-(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355554
7-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58315425
2-[[5-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818221
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
tert-butyl (1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;(1R,6S)-3-[6-[(7-cyclopentyl-6-propanoylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 158254726
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
7-cyclopentyl-N,N-dimethyl-2-[[5-(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355422
7-cyclopentyl-2-[[5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818580
2-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 146244200

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 77275838) is 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(=O)NCC(=O)N1C2CCC1CN(c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C(=O)C2.
What is the InChIKey of 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BRQKQTKOGULFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O4/c1-18(40)31-16-27(42)38-21-8-9-23(38)17-37(26(41)13-21)22-10-11-25(32-15-22)34-30-33-14-19-12-24(29(43)36(2)3)39(28(19)35-30)20-6-4-5-7-20/h10-12,14-15,20-21,23H,4-9,13,16-17H2,1-3H3,(H,31,40)(H,32,33,34,35).
What are the key properties of 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 587.69 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[9-(2-acetamidoacetyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 77275838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).