[3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol

C21H18ClN5O — CID 134816435

IUPAC[3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C21H18ClN5O/c22-15-6-7-17-16(9-15)21(24-19-10-18(26-27-19)13-4-5-13)25-20(23-17)14-3-1-2-12(8-14)11-28/h1-3,6-10,13,28H,4-5,11H2,(H2,23,24,25,26,27)
InChIKeySROZZKLIJIMKAK-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.79
Rot. Bonds5

About [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol

[3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol (PubChem CID 134816435) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol
PubChem CID134816435
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name[3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIInChI=1S/C21H18ClN5O/c22-15-6-7-17-16(9-15)21(24-19-10-18(26-27-19)13-4-5-13)25-20(23-17)14-3-1-2-12(8-14)11-28/h1-3,6-10,13,28H,4-5,11H2,(H2,23,24,25,26,27)
InChIKeySROZZKLIJIMKAK-UHFFFAOYSA-N
XLogP4.79
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol?
The IUPAC name of [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol (CID 134816435) is [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1.
What is the InChIKey of [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol?
The InChIKey is SROZZKLIJIMKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-15-6-7-17-16(9-15)21(24-19-10-18(26-27-19)13-4-5-13)25-20(23-17)14-3-1-2-12(8-14)11-28/h1-3,6-10,13,28H,4-5,11H2,(H2,23,24,25,26,27).
What are the key properties of [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol?
[3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol has a molecular weight of 391.86 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]phenyl]methanol is sourced from PubChem (CID 134816435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).