[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

C22H22N6O — CID 137363022

IUPAC[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)c2ccccc2n1
InChIInChI=1S/C22H22N6O/c29-14-17-9-6-12-28(17)22-24-19-11-5-4-10-18(19)21(26-22)25-20-13-27(15-23-20)16-7-2-1-3-8-16/h1-5,7-8,10-11,13,15,17,29H,6,9,12,14H2,(H,24,25,26)/t17-/m0/s1
InChIKeyMCNJDVHHFZTDBE-KRWDZBQOSA-N
MW386.46 g/mol
LogP3.52
Rot. Bonds5

About [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363022) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363022
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)c2ccccc2n1
InChIInChI=1S/C22H22N6O/c29-14-17-9-6-12-28(17)22-24-19-11-5-4-10-18(19)21(26-22)25-20-13-27(15-23-20)16-7-2-1-3-8-16/h1-5,7-8,10-11,13,15,17,29H,6,9,12,14H2,(H,24,25,26)/t17-/m0/s1
InChIKeyMCNJDVHHFZTDBE-KRWDZBQOSA-N
XLogP3.52
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 137363022) is [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)c2ccccc2n1.
What is the InChIKey of [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is MCNJDVHHFZTDBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N6O/c29-14-17-9-6-12-28(17)22-24-19-11-5-4-10-18(19)21(26-22)25-20-13-27(15-23-20)16-7-2-1-3-8-16/h1-5,7-8,10-11,13,15,17,29H,6,9,12,14H2,(H,24,25,26)/t17-/m0/s1.
What are the key properties of [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 386.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[(1-phenylimidazol-4-yl)amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).