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

C31H29N9O2 — CID 163368382

IUPAC[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)cn1
InChIInChI=1S/C31H29N9O2/c1-42-28-11-9-20(15-33-28)31(41)40-21-12-22(40)17-39(16-21)27-10-8-19(14-32-27)29-34-24-5-3-2-4-23(24)30(36-29)35-26-13-25(37-38-26)18-6-7-18/h2-5,8-11,13-15,18,21-22H,6-7,12,16-17H2,1H3,(H2,34,35,36,37,38)
InChIKeyVRLIEYPUEUYMLL-UHFFFAOYSA-N
MW559.63 g/mol
LogP4.54
Rot. Bonds7

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

[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 163368382) has the molecular formula C31H29N9O2 and a molecular weight of 559.63 g/mol. Its IUPAC name is [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID163368382
Molecular FormulaC31H29N9O2
Molecular Weight559.63 g/mol
Exact Mass559.24
IUPAC Name[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)N2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)cn1
InChIInChI=1S/C31H29N9O2/c1-42-28-11-9-20(15-33-28)31(41)40-21-12-22(40)17-39(16-21)27-10-8-19(14-32-27)29-34-24-5-3-2-4-23(24)30(36-29)35-26-13-25(37-38-26)18-6-7-18/h2-5,8-11,13-15,18,21-22H,6-7,12,16-17H2,1H3,(H2,34,35,36,37,38)
InChIKeyVRLIEYPUEUYMLL-UHFFFAOYSA-N
XLogP4.54
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone (CID 163368382) is [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)N2C3CC2CN(c2ccc(-c4nc(Nc5cc(C6CC6)[nH]n5)c5ccccc5n4)cn2)C3)cn1.
What is the InChIKey of [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is VRLIEYPUEUYMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O2/c1-42-28-11-9-20(15-33-28)31(41)40-21-12-22(40)17-39(16-21)27-10-8-19(14-32-27)29-34-24-5-3-2-4-23(24)30(36-29)35-26-13-25(37-38-26)18-6-7-18/h2-5,8-11,13-15,18,21-22H,6-7,12,16-17H2,1H3,(H2,34,35,36,37,38).
What are the key properties of [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone?
[3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 559.63 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 163368382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).