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

C19H17F3N4O — CID 135921414

IUPAC2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)11-5-6-16(27)14(9-11)18-25-15-4-2-1-3-13(15)17(26-18)24-12-7-8-23-10-12/h1-6,9,12,23,27H,7-8,10H2,(H,24,25,26)/t12-/m0/s1
InChIKeyWPAHZTDETWKSNN-LBPRGKRZSA-N
MW374.37 g/mol
LogP3.80
Rot. Bonds3

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

2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol (PubChem CID 135921414) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol
PubChem CID135921414
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)11-5-6-16(27)14(9-11)18-25-15-4-2-1-3-13(15)17(26-18)24-12-7-8-23-10-12/h1-6,9,12,23,27H,7-8,10H2,(H,24,25,26)/t12-/m0/s1
InChIKeyWPAHZTDETWKSNN-LBPRGKRZSA-N
XLogP3.80
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol (CID 135921414) is 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol is Oc1ccc(C(F)(F)F)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1.
What is the InChIKey of 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol?
The InChIKey is WPAHZTDETWKSNN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)11-5-6-16(27)14(9-11)18-25-15-4-2-1-3-13(15)17(26-18)24-12-7-8-23-10-12/h1-6,9,12,23,27H,7-8,10H2,(H,24,25,26)/t12-/m0/s1.
What are the key properties of 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol?
2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol has a molecular weight of 374.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 135921414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).