3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide

C23H31N5O3 — CID 95103212

About 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide

3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide (PubChem CID 95103212) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
• PubChem CID: 95103212
• Molecular Formula: C23H31N5O3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.24
• IUPAC Name: 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)ncn3)C2)c(OC)c1
• InChI: InChI=1S/C23H31N5O3/c1-30-18-8-9-19(20(12-18)31-2)27-23(29)10-5-16-4-3-11-28(14-16)22-13-21(24-15-25-22)26-17-6-7-17/h8-9,12-13,15-17H,3-7,10-11,14H2,1-2H3,(H,27,29)(H,24,25,26)/t16-/m0/s1
• InChIKey: YNHGJMISGQSCGA-INIZCTEOSA-N
• XLogP: 3.70
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide?

The IUPAC name of 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide (CID 95103212) is 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide.

What is the SMILES notation for 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide?

The canonical SMILES for 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)CC[C@@H]2CCCN(c3cc(NC4CC4)ncn3)C2)c(OC)c1.

What is the InChIKey of 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide?

The InChIKey is YNHGJMISGQSCGA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-30-18-8-9-19(20(12-18)31-2)27-23(29)10-5-16-4-3-11-28(14-16)22-13-21(24-15-25-22)26-17-6-7-17/h8-9,12-13,15-17H,3-7,10-11,14H2,1-2H3,(H,27,29)(H,24,25,26)/t16-/m0/s1.

What are the key properties of 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide?

3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide has a molecular weight of 425.53 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 95103212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).