4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C18H17ClN4O — CID 135921357

IUPAC4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOc1ccc(Cl)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIInChI=1S/C18H17ClN4O/c19-11-5-6-16(24)14(9-11)18-22-15-4-2-1-3-13(15)17(23-18)21-12-7-8-20-10-12/h1-6,9,12,20,24H,7-8,10H2,(H,21,22,23)/t12-/m0/s1
InChIKeySKJWIPAJQSAVBV-LBPRGKRZSA-N
MW340.81 g/mol
LogP3.43
Rot. Bonds3

About 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921357) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921357
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESOc1ccc(Cl)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIInChI=1S/C18H17ClN4O/c19-11-5-6-16(24)14(9-11)18-22-15-4-2-1-3-13(15)17(23-18)21-12-7-8-20-10-12/h1-6,9,12,20,24H,7-8,10H2,(H,21,22,23)/t12-/m0/s1
InChIKeySKJWIPAJQSAVBV-LBPRGKRZSA-N
XLogP3.43
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921357) is 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is Oc1ccc(Cl)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1.
What is the InChIKey of 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is SKJWIPAJQSAVBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-11-5-6-16(24)14(9-11)18-22-15-4-2-1-3-13(15)17(23-18)21-12-7-8-20-10-12/h1-6,9,12,20,24H,7-8,10H2,(H,21,22,23)/t12-/m0/s1.
What are the key properties of 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 340.81 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135921357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).