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

C22H31N5O3 — CID 95103040

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

N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 95103040) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• PubChem CID: 95103040
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
• SMILES: CCNc1cc(N2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3OC)C2)ncn1
• InChI: InChI=1S/C22H31N5O3/c1-4-23-20-13-21(25-15-24-20)27-11-5-6-16(14-27)7-10-22(28)26-18-9-8-17(29-2)12-19(18)30-3/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3,(H,26,28)(H,23,24,25)/t16-/m1/s1
• InChIKey: TXWJUZZITYXONB-MRXNPFEDSA-N
• XLogP: 3.56
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 95103040) is N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCNc1cc(N2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3OC)C2)ncn1.

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

The InChIKey is TXWJUZZITYXONB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-23-20-13-21(25-15-24-20)27-11-5-6-16(14-27)7-10-22(28)26-18-9-8-17(29-2)12-19(18)30-3/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3,(H,26,28)(H,23,24,25)/t16-/m1/s1.

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

N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 413.52 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 95103040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).