2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine

C46H60Cl2N12O5 — CID 158012714

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine (PubChem CID 158012714) has the molecular formula C46H60Cl2N12O5 and a molecular weight of 931.97 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine.

Molecular Properties

• Compound Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
• PubChem CID: 158012714
• Molecular Formula: C46H60Cl2N12O5
• Molecular Weight: 931.97 g/mol
• Exact Mass: 930.42
• IUPAC Name: 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
• SMILES: CN1CCN(C(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CN1CCNCC1.O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
• InChI: InChI=1S/C23H29ClN6O2.C18H19ClN4O3.C5H12N2/c1-28-4-6-29(7-5-28)22(32)19-11-26-23(30-12-17-9-18(17)13-30)27-21(19)25-10-15-2-3-16(14-31)20(24)8-15;19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23;1-7-4-2-6-3-5-7/h2-3,8,11,17-18,31H,4-7,9-10,12-14H2,1H3,(H,25,26,27);1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22);6H,2-5H2,1H3
• InChIKey: FFBZJOIXANWUJF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 198.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.97
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?

The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine (CID 158012714) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine.

What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?

The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine is CN1CCN(C(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.CN1CCNCC1.O=C(O)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.

What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?

The InChIKey is FFBZJOIXANWUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2.C18H19ClN4O3.C5H12N2/c1-28-4-6-29(7-5-28)22(32)19-11-26-23(30-12-17-9-18(17)13-30)27-21(19)25-10-15-2-3-16(14-31)20(24)8-15;19-15-3-10(1-2-11(15)9-24)5-20-16-14(17(25)26)6-21-18(22-16)23-7-12-4-13(12)8-23;1-7-4-2-6-3-5-7/h2-3,8,11,17-18,31H,4-7,9-10,12-14H2,1H3,(H,25,26,27);1-3,6,12-13,24H,4-5,7-9H2,(H,25,26)(H,20,21,22);6H,2-5H2,1H3.

What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine?

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine has a molecular weight of 931.97 g/mol, XLogP of 3.99, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid;[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine is sourced from PubChem (CID 158012714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).