2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C66H69Cl3N18O7 — CID 167584636

About 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167584636) has the molecular formula C66H69Cl3N18O7 and a molecular weight of 1332.76 g/mol. Its IUPAC name is 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167584636
• Molecular Formula: C66H69Cl3N18O7
• Molecular Weight: 1332.76 g/mol
• Exact Mass: 1330.47
• IUPAC Name: 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C#N)cc4n3)c2)cc(C)c1C.N#Cc1ccc2c(Cl)nc(Cl)nc2c1.N#Cc1ccc2c(N3CCC[C@H]3CO)nc(Cl)nc2c1.OC[C@@H]1CCCN1
• InChI: InChI=1S/C26H27N7O2.C14H13ClN4O.C12H15N3O3.C9H3Cl2N3.C5H11NO/c1-16-9-20(11-23(35-3)17(16)2)32-13-24(28-15-32)30-26-29-22-10-18(12-27)6-7-21(22)25(31-26)33-8-4-5-19(33)14-34;15-14-17-12-6-9(7-16)3-4-11(12)13(18-14)19-5-1-2-10(19)8-20;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;10-8-6-2-1-5(4-12)3-7(6)13-9(11)14-8;7-4-5-2-1-3-6-5/h6-7,9-11,13,15,19,34H,4-5,8,14H2,1-3H3,(H,29,30,31);3-4,6,10,20H,1-2,5,8H2;4-7H,13H2,1-3H3;1-3H;5-7H,1-4H2/t19-;10-;;;5-/m00..0/s1
• InChIKey: HPZUIYILQQGSQX-LXOWOPTGSA-N
• XLogP: 10.15
• TPSA: 338.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1332.76
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167584636) is 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(C#N)cc4n3)c2)cc(C)c1C.N#Cc1ccc2c(Cl)nc(Cl)nc2c1.N#Cc1ccc2c(N3CCC[C@H]3CO)nc(Cl)nc2c1.OC[C@@H]1CCCN1.

What is the InChIKey of 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is HPZUIYILQQGSQX-LXOWOPTGSA-N. The full InChI is InChI=1S/C26H27N7O2.C14H13ClN4O.C12H15N3O3.C9H3Cl2N3.C5H11NO/c1-16-9-20(11-23(35-3)17(16)2)32-13-24(28-15-32)30-26-29-22-10-18(12-27)6-7-21(22)25(31-26)33-8-4-5-19(33)14-34;15-14-17-12-6-9(7-16)3-4-11(12)13(18-14)19-5-1-2-10(19)8-20;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;10-8-6-2-1-5(4-12)3-7(6)13-9(11)14-8;7-4-5-2-1-3-6-5/h6-7,9-11,13,15,19,34H,4-5,8,14H2,1-3H3,(H,29,30,31);3-4,6,10,20H,1-2,5,8H2;4-7H,13H2,1-3H3;1-3H;5-7H,1-4H2/t19-;10-;;;5-/m00..0/s1.

What are the key properties of 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 1332.76 g/mol, XLogP of 10.15, 13 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazoline-7-carbonitrile;2,4-dichloroquinazoline-7-carbonitrile;4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167584636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).