2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

C26H32N8O3 — CID 67355469

IUPAC2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCCOC1
InChIInChI=1S/C26H32N8O3/c1-32(2)25(36)21-10-17-12-28-26(31-23(17)34(21)20-4-3-9-37-15-20)30-22-8-5-16(11-27-22)24(35)33-13-18-6-7-19(14-33)29-18/h5,8,10-12,18-20,29H,3-4,6-7,9,13-15H2,1-2H3,(H,27,28,30,31)
InChIKeyABAXEAIRGMFJEO-UHFFFAOYSA-N
MW504.60 g/mol
LogP2.20
Rot. Bonds5

About 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide

2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67355469) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID67355469
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCCOC1
InChIInChI=1S/C26H32N8O3/c1-32(2)25(36)21-10-17-12-28-26(31-23(17)34(21)20-4-3-9-37-15-20)30-22-8-5-16(11-27-22)24(35)33-13-18-6-7-19(14-33)29-18/h5,8,10-12,18-20,29H,3-4,6-7,9,13-15H2,1-2H3,(H,27,28,30,31)
InChIKeyABAXEAIRGMFJEO-UHFFFAOYSA-N
XLogP2.20
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 67355469) is 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5)cn3)nc2n1C1CCCOC1.
What is the InChIKey of 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ABAXEAIRGMFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-32(2)25(36)21-10-17-12-28-26(31-23(17)34(21)20-4-3-9-37-15-20)30-22-8-5-16(11-27-22)24(35)33-13-18-6-7-19(14-33)29-18/h5,8,10-12,18-20,29H,3-4,6-7,9,13-15H2,1-2H3,(H,27,28,30,31).
What are the key properties of 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethyl-7-(oxan-3-yl)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67355469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).