N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide

C28H35N7O3 — CID 163629290

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (PubChem CID 163629290) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
• PubChem CID: 163629290
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(CO)ccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H35N7O3/c1-6-27(37)30-21-16-22(25(38-5)17-24(21)34(4)14-13-33(2)3)31-28-29-11-9-26(32-28)35-12-10-20-15-19(18-36)7-8-23(20)35/h7-12,15-17,36H,6,13-14,18H2,1-5H3,(H,30,37)(H,29,31,32)
• InChIKey: HURQQLYTCBZFSH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 107.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (CID 163629290) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is CCC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(CO)ccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?

The InChIKey is HURQQLYTCBZFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-6-27(37)30-21-16-22(25(38-5)17-24(21)34(4)14-13-33(2)3)31-28-29-11-9-26(32-28)35-12-10-20-15-19(18-36)7-8-23(20)35/h7-12,15-17,36H,6,13-14,18H2,1-5H3,(H,30,37)(H,29,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide has a molecular weight of 517.63 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(hydroxymethyl)indol-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is sourced from PubChem (CID 163629290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).