2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C28H31N9O — CID 155756977

IUPAC2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc5c(c(Nc6cc(C)[nH]n6)n4)CCC5)cn2)C3)cn1
InChIInChI=1S/C28H31N9O/c1-17-10-24(35-34-17)32-28-22-4-3-5-23(22)31-27(33-28)19-7-8-25(29-13-19)36-15-20-11-21(16-36)37(20)14-18-6-9-26(38-2)30-12-18/h6-10,12-13,20-21H,3-5,11,14-16H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyIBXMYDWWSXIDGC-UHFFFAOYSA-N
MW509.62 g/mol
LogP3.67
Rot. Bonds7

About 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 155756977) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID155756977
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc5c(c(Nc6cc(C)[nH]n6)n4)CCC5)cn2)C3)cn1
InChIInChI=1S/C28H31N9O/c1-17-10-24(35-34-17)32-28-22-4-3-5-23(22)31-27(33-28)19-7-8-25(29-13-19)36-15-20-11-21(16-36)37(20)14-18-6-9-26(38-2)30-12-18/h6-10,12-13,20-21H,3-5,11,14-16H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyIBXMYDWWSXIDGC-UHFFFAOYSA-N
XLogP3.67
TPSA107.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 155756977) is 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is COc1ccc(CN2C3CC2CN(c2ccc(-c4nc5c(c(Nc6cc(C)[nH]n6)n4)CCC5)cn2)C3)cn1.
What is the InChIKey of 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is IBXMYDWWSXIDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-17-10-24(35-34-17)32-28-22-4-3-5-23(22)31-27(33-28)19-7-8-25(29-13-19)36-15-20-11-21(16-36)37(20)14-18-6-9-26(38-2)30-12-18/h6-10,12-13,20-21H,3-5,11,14-16H2,1-2H3,(H2,31,32,33,34,35).
What are the key properties of 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 509.62 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 155756977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).