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

C31H31N9 — CID 163368359

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
SMILESCc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)nc1
InChIInChI=1S/C31H31N9/c1-19-6-10-22(32-14-19)16-40-23-12-24(40)18-39(17-23)29-11-9-21(15-33-29)30-34-26-5-3-2-4-25(26)31(36-30)35-28-13-27(37-38-28)20-7-8-20/h2-6,9-11,13-15,20,23-24H,7-8,12,16-18H2,1H3,(H2,34,35,36,37,38)
InChIKeyRXDLWAYODMGDNC-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.20
Rot. Bonds7

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(5-methyl-2-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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (PubChem CID 163368359) has the molecular formula C31H31N9 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(5-methyl-2-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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
PubChem CID163368359
Molecular FormulaC31H31N9
Molecular Weight529.65 g/mol
Exact Mass529.27
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
SMILESCc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)nc1
InChIInChI=1S/C31H31N9/c1-19-6-10-22(32-14-19)16-40-23-12-24(40)18-39(17-23)29-11-9-21(15-33-29)30-34-26-5-3-2-4-25(26)31(36-30)35-28-13-27(37-38-28)20-7-8-20/h2-6,9-11,13-15,20,23-24H,7-8,12,16-18H2,1H3,(H2,34,35,36,37,38)
InChIKeyRXDLWAYODMGDNC-UHFFFAOYSA-N
XLogP5.20
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(5-methyl-2-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-[(5-methyl-2-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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (CID 163368359) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(5-methyl-2-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-[(5-methyl-2-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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is Cc1ccc(CN2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)nc1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?
The InChIKey is RXDLWAYODMGDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9/c1-19-6-10-22(32-14-19)16-40-23-12-24(40)18-39(17-23)29-11-9-21(15-33-29)30-34-26-5-3-2-4-25(26)31(36-30)35-28-13-27(37-38-28)20-7-8-20/h2-6,9-11,13-15,20,23-24H,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-[(5-methyl-2-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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine has a molecular weight of 529.65 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 163368359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).