1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C25H33N7O2 — CID 67478324

About 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 67478324) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• PubChem CID: 67478324
• Molecular Formula: C25H33N7O2
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.27
• IUPAC Name: 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC)C3CC#N)cc1
• InChI: InChI=1S/C25H33N7O2/c1-4-27-25(33)28-19-8-6-18(7-9-19)23-29-22-20(11-13-31(5-2)21(22)10-12-26)24(30-23)32-14-15-34-16-17(32)3/h6-9,17,21H,4-5,10-11,13-16H2,1-3H3,(H2,27,28,33)/t17-,21?/m0/s1
• InChIKey: KAOQIYYLGAOMIG-PBVYKCSPSA-N
• XLogP: 3.34
• TPSA: 106.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 67478324) is 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC)C3CC#N)cc1.

What is the InChIKey of 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

The InChIKey is KAOQIYYLGAOMIG-PBVYKCSPSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-4-27-25(33)28-19-8-6-18(7-9-19)23-29-22-20(11-13-31(5-2)21(22)10-12-26)24(30-23)32-14-15-34-16-17(32)3/h6-9,17,21H,4-5,10-11,13-16H2,1-3H3,(H2,27,28,33)/t17-,21?/m0/s1.

What are the key properties of 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?

1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 463.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(cyanomethyl)-7-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 67478324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).