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

C26H35N7O3 — CID 67178354

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

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67178354) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 67178354
• Molecular Formula: C26H35N7O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.28
• IUPAC Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)C2CCCN2)C3)cc1
• InChI: InChI=1S/C26H35N7O3/c1-3-27-26(35)29-19-8-6-18(7-9-19)23-30-22-15-32(25(34)21-5-4-11-28-21)12-10-20(22)24(31-23)33-13-14-36-16-17(33)2/h6-9,17,21,28H,3-5,10-16H2,1-2H3,(H2,27,29,35)/t17-,21?/m0/s1
• InChIKey: KZXJTAHMWTYOGU-PBVYKCSPSA-N
• XLogP: 2.15
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67178354) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)C2CCCN2)C3)cc1.

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

The InChIKey is KZXJTAHMWTYOGU-PBVYKCSPSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-3-27-26(35)29-19-8-6-18(7-9-19)23-30-22-15-32(25(34)21-5-4-11-28-21)12-10-20(22)24(31-23)33-13-14-36-16-17(33)2/h6-9,17,21,28H,3-5,10-16H2,1-2H3,(H2,27,29,35)/t17-,21?/m0/s1.

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

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 493.61 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67178354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).