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

C27H36FN7O3 — CID 67176111

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

1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67176111) has the molecular formula C27H36FN7O3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 67176111
• Molecular Formula: C27H36FN7O3
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.29
• IUPAC Name: 1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-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(CC(=O)N2CC[C@H](F)C2)C3)cc1
• InChI: InChI=1S/C27H36FN7O3/c1-3-29-27(37)30-21-6-4-19(5-7-21)25-31-23-15-33(16-24(36)34-11-8-20(28)14-34)10-9-22(23)26(32-25)35-12-13-38-17-18(35)2/h4-7,18,20H,3,8-17H2,1-2H3,(H2,29,30,37)/t18-,20-/m0/s1
• InChIKey: WPCRFISMGFEOEM-ICSRJNTNSA-N
• XLogP: 2.44
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67176111) is 1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-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(CC(=O)N2CC[C@H](F)C2)C3)cc1.

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

The InChIKey is WPCRFISMGFEOEM-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H36FN7O3/c1-3-29-27(37)30-21-6-4-19(5-7-21)25-31-23-15-33(16-24(36)34-11-8-20(28)14-34)10-9-22(23)26(32-25)35-12-13-38-17-18(35)2/h4-7,18,20H,3,8-17H2,1-2H3,(H2,29,30,37)/t18-,20-/m0/s1.

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

1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 525.63 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67176111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).