N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide

C29H35N7OS — CID 146197371

About N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 146197371) has the molecular formula C29H35N7OS and a molecular weight of 529.71 g/mol. Its IUPAC name is N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
• PubChem CID: 146197371
• Molecular Formula: C29H35N7OS
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.26
• IUPAC Name: N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1
• InChI: InChI=1S/C29H35N7OS/c1-18(26-10-11-27(38-26)23-9-7-6-8-21(23)16-35(4)5)31-29-24-14-28(30-15-25(24)32-19(2)33-29)36-13-12-22(17-36)34-20(3)37/h6-11,14-15,18,22H,12-13,16-17H2,1-5H3,(H,34,37)(H,31,32,33)/t18?,22-/m0/s1
• InChIKey: PNABHVNKIIQLRR-YSYXNDDBSA-N
• XLogP: 5.01
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide (CID 146197371) is N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4ccc(-c5ccccc5CN(C)C)s4)nc(C)nc3cn2)C1.

What is the InChIKey of N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?

The InChIKey is PNABHVNKIIQLRR-YSYXNDDBSA-N. The full InChI is InChI=1S/C29H35N7OS/c1-18(26-10-11-27(38-26)23-9-7-6-8-21(23)16-35(4)5)31-29-24-14-28(30-15-25(24)32-19(2)33-29)36-13-12-22(17-36)34-20(3)37/h6-11,14-15,18,22H,12-13,16-17H2,1-5H3,(H,34,37)(H,31,32,33)/t18?,22-/m0/s1.

What are the key properties of N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide?

N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 529.71 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[4-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146197371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).