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

C25H25ClN4O — CID 143796192

IUPAC4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene
SMILESCc1ccccc1.Oc1ccc(Cl)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIInChI=1S/C18H17ClN4O.C7H8/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;1-7-5-3-2-4-6-7/h1-6,9,12,20,24H,7-8,10H2,(H,21,22,23);2-6H,1H3/t12-;/m0./s1
InChIKeyXJNLORNCXWBPGJ-YDALLXLXSA-N
MW432.96 g/mol
LogP5.42
Rot. Bonds3

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

4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene (PubChem CID 143796192) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene.

Molecular Properties

Compound Name4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene
PubChem CID143796192
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene
SMILESCc1ccccc1.Oc1ccc(Cl)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIInChI=1S/C18H17ClN4O.C7H8/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;1-7-5-3-2-4-6-7/h1-6,9,12,20,24H,7-8,10H2,(H,21,22,23);2-6H,1H3/t12-;/m0./s1
InChIKeyXJNLORNCXWBPGJ-YDALLXLXSA-N
XLogP5.42
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.96
LogP ≤ 55.42
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;toluene?
The IUPAC name of 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene (CID 143796192) is 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene.
What is the SMILES notation for 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene?
The canonical SMILES for 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene is Cc1ccccc1.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;toluene?
The InChIKey is XJNLORNCXWBPGJ-YDALLXLXSA-N. The full InChI is InChI=1S/C18H17ClN4O.C7H8/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;1-7-5-3-2-4-6-7/h1-6,9,12,20,24H,7-8,10H2,(H,21,22,23);2-6H,1H3/t12-;/m0./s1.
What are the key properties of 4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene?
4-chloro-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol;toluene has a molecular weight of 432.96 g/mol, XLogP of 5.42, 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;toluene is sourced from PubChem (CID 143796192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).