N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine

C31H31N9O — CID 163368349

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)cn1
InChIInChI=1S/C31H31N9O/c1-41-29-11-6-19(14-33-29)16-40-22-12-23(40)18-39(17-22)28-10-9-21(15-32-28)30-34-25-5-3-2-4-24(25)31(36-30)35-27-13-26(37-38-27)20-7-8-20/h2-6,9-11,13-15,20,22-23H,7-8,12,16-18H2,1H3,(H2,34,35,36,37,38)
InChIKeyVXSIMGVXCTUMSN-UHFFFAOYSA-N
MW545.65 g/mol
LogP4.90
Rot. Bonds8

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (PubChem CID 163368349) has the molecular formula C31H31N9O and a molecular weight of 545.65 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
PubChem CID163368349
Molecular FormulaC31H31N9O
Molecular Weight545.65 g/mol
Exact Mass545.27
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)cn1
InChIInChI=1S/C31H31N9O/c1-41-29-11-6-19(14-33-29)16-40-22-12-23(40)18-39(17-22)28-10-9-21(15-32-28)30-34-25-5-3-2-4-24(25)31(36-30)35-27-13-26(37-38-27)20-7-8-20/h2-6,9-11,13-15,20,22-23H,7-8,12,16-18H2,1H3,(H2,34,35,36,37,38)
InChIKeyVXSIMGVXCTUMSN-UHFFFAOYSA-N
XLogP4.90
TPSA107.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (CID 163368349) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)cn1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?
The InChIKey is VXSIMGVXCTUMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O/c1-41-29-11-6-19(14-33-29)16-40-22-12-23(40)18-39(17-22)28-10-9-21(15-32-28)30-34-25-5-3-2-4-24(25)31(36-30)35-27-13-26(37-38-27)20-7-8-20/h2-6,9-11,13-15,20,22-23H,7-8,12,16-18H2,1H3,(H2,34,35,36,37,38).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine has a molecular weight of 545.65 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 163368349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).