4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

C21H20N6O — CID 126659129

IUPAC4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3cccc(C4C=N4)c3)ncnc12
InChIInChI=1S/C21H20N6O/c22-20(28)14-5-2-6-15-19(14)25-11-26-21(15)27-18-9-23-8-16(18)12-3-1-4-13(7-12)17-10-24-17/h1-7,10-11,16-18,23H,8-9H2,(H2,22,28)(H,25,26,27)/t16-,17?,18+/m0/s1
InChIKeyYTIYMNFLBIMYGN-PXKIYYGHSA-N
MW372.43 g/mol
LogP2.02
Rot. Bonds5

About 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (PubChem CID 126659129) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
PubChem CID126659129
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3cccc(C4C=N4)c3)ncnc12
InChIInChI=1S/C21H20N6O/c22-20(28)14-5-2-6-15-19(14)25-11-26-21(15)27-18-9-23-8-16(18)12-3-1-4-13(7-12)17-10-24-17/h1-7,10-11,16-18,23H,8-9H2,(H2,22,28)(H,25,26,27)/t16-,17?,18+/m0/s1
InChIKeyYTIYMNFLBIMYGN-PXKIYYGHSA-N
XLogP2.02
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (CID 126659129) is 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(N[C@@H]3CNC[C@H]3c3cccc(C4C=N4)c3)ncnc12.
What is the InChIKey of 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The InChIKey is YTIYMNFLBIMYGN-PXKIYYGHSA-N. The full InChI is InChI=1S/C21H20N6O/c22-20(28)14-5-2-6-15-19(14)25-11-26-21(15)27-18-9-23-8-16(18)12-3-1-4-13(7-12)17-10-24-17/h1-7,10-11,16-18,23H,8-9H2,(H2,22,28)(H,25,26,27)/t16-,17?,18+/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-[3-(2H-azirin-2-yl)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 126659129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).