(2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

C31H39N7O4 — CID 165051419

About (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

(2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 165051419) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 165051419
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
• SMILES: COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cnc(CCO)c(OC)c2)ncc1C)N1CCN(C)CC1
• InChI: InChI=1S/C31H39N7O4/c1-20-17-33-31(34-21-16-28(42-4)26(10-15-39)32-18-21)36-29(20)24-9-8-23-22(24)6-5-7-25(23)35-30(40)27(19-41-3)38-13-11-37(2)12-14-38/h5-7,9,16-18,27,39H,8,10-15,19H2,1-4H3,(H,35,40)(H,33,34,36)/t27-/m1/s1
• InChIKey: BOQNCGOBOIGAJL-HHHXNRCGSA-N
• XLogP: 2.66
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 165051419) is (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cnc(CCO)c(OC)c2)ncc1C)N1CCN(C)CC1.

What is the InChIKey of (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is BOQNCGOBOIGAJL-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-20-17-33-31(34-21-16-28(42-4)26(10-15-39)32-18-21)36-29(20)24-9-8-23-22(24)6-5-7-25(23)35-30(40)27(19-41-3)38-13-11-37(2)12-14-38/h5-7,9,16-18,27,39H,8,10-15,19H2,1-4H3,(H,35,40)(H,33,34,36)/t27-/m1/s1.

What are the key properties of (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?

(2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 573.70 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 165051419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).