1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one

C20H22ClN7O — CID 134816477

IUPAC1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one
SMILESCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCC1=O
InChIInChI=1S/C20H22ClN7O/c1-27-8-9-28(7-6-18(27)29)20-22-15-5-4-13(21)10-14(15)19(24-20)23-17-11-16(25-26-17)12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3,(H2,22,23,24,25,26)
InChIKeyCNPWYCLWHBZOIO-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.30
Rot. Bonds4

About 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one

1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one (PubChem CID 134816477) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one
PubChem CID134816477
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one
SMILESCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCC1=O
InChIInChI=1S/C20H22ClN7O/c1-27-8-9-28(7-6-18(27)29)20-22-15-5-4-13(21)10-14(15)19(24-20)23-17-11-16(25-26-17)12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3,(H2,22,23,24,25,26)
InChIKeyCNPWYCLWHBZOIO-UHFFFAOYSA-N
XLogP3.30
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one (CID 134816477) is 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one is CN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCC1=O.
What is the InChIKey of 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is CNPWYCLWHBZOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-27-8-9-28(7-6-18(27)29)20-22-15-5-4-13(21)10-14(15)19(24-20)23-17-11-16(25-26-17)12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one?
1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 411.90 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 134816477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).