[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C18H18ClN7O — CID 135199155

IUPAC[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cc(Nc2nc(C(=O)N3C[C@H]4C[C@@H]3CN4)nc3ccc(Cl)cc23)n[nH]1
InChIInChI=1S/C18H18ClN7O/c1-9-4-15(25-24-9)22-16-13-5-10(19)2-3-14(13)21-17(23-16)18(27)26-8-11-6-12(26)7-20-11/h2-5,11-12,20H,6-8H2,1H3,(H2,21,22,23,24,25)/t11-,12-/m1/s1
InChIKeyLXWCWZNBYRPDOP-VXGBXAGGSA-N
MW383.84 g/mol
LogP2.24
Rot. Bonds3

About [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 135199155) has the molecular formula C18H18ClN7O and a molecular weight of 383.84 g/mol. Its IUPAC name is [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID135199155
Molecular FormulaC18H18ClN7O
Molecular Weight383.84 g/mol
Exact Mass383.13
IUPAC Name[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cc(Nc2nc(C(=O)N3C[C@H]4C[C@@H]3CN4)nc3ccc(Cl)cc23)n[nH]1
InChIInChI=1S/C18H18ClN7O/c1-9-4-15(25-24-9)22-16-13-5-10(19)2-3-14(13)21-17(23-16)18(27)26-8-11-6-12(26)7-20-11/h2-5,11-12,20H,6-8H2,1H3,(H2,21,22,23,24,25)/t11-,12-/m1/s1
InChIKeyLXWCWZNBYRPDOP-VXGBXAGGSA-N
XLogP2.24
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 135199155) is [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cc(Nc2nc(C(=O)N3C[C@H]4C[C@@H]3CN4)nc3ccc(Cl)cc23)n[nH]1.
What is the InChIKey of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is LXWCWZNBYRPDOP-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H18ClN7O/c1-9-4-15(25-24-9)22-16-13-5-10(19)2-3-14(13)21-17(23-16)18(27)26-8-11-6-12(26)7-20-11/h2-5,11-12,20H,6-8H2,1H3,(H2,21,22,23,24,25)/t11-,12-/m1/s1.
What are the key properties of [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 383.84 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 135199155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).