7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C27H36N8O2 — CID 118214342

IUPAC7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)C1=CC2=CN=C(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)N(C)C2N1C1CCCC1
InChIInChI=1S/C27H36N8O2/c1-32(2)26(37)22-12-18-14-29-27(33(3)24(18)35(22)21-6-4-5-7-21)31-23-11-8-17(13-28-23)25(36)34-15-19-9-10-20(16-34)30-19/h8,11-14,19-21,24,30H,4-7,9-10,15-16H2,1-3H3,(H,28,29,31)
InChIKeyXNGIDHQRSJKBRQ-UHFFFAOYSA-N
MW504.64 g/mol
LogP1.81
Rot. Bonds4

About 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 118214342) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID118214342
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)C1=CC2=CN=C(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)N(C)C2N1C1CCCC1
InChIInChI=1S/C27H36N8O2/c1-32(2)26(37)22-12-18-14-29-27(33(3)24(18)35(22)21-6-4-5-7-21)31-23-11-8-17(13-28-23)25(36)34-15-19-9-10-20(16-34)30-19/h8,11-14,19-21,24,30H,4-7,9-10,15-16H2,1-3H3,(H,28,29,31)
InChIKeyXNGIDHQRSJKBRQ-UHFFFAOYSA-N
XLogP1.81
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 118214342) is 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)C1=CC2=CN=C(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)N(C)C2N1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XNGIDHQRSJKBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-32(2)26(37)22-12-18-14-29-27(33(3)24(18)35(22)21-6-4-5-7-21)31-23-11-8-17(13-28-23)25(36)34-15-19-9-10-20(16-34)30-19/h8,11-14,19-21,24,30H,4-7,9-10,15-16H2,1-3H3,(H,28,29,31).
What are the key properties of 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N,1-trimethyl-7aH-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118214342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).