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

C25H29FN8O2 — CID 86640110

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

1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 86640110) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 86640110
• Molecular Formula: C25H29FN8O2
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.24
• IUPAC Name: 1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCF)cc2)nc2c1CCN(c1ncccn1)C2
• InChI: InChI=1S/C25H29FN8O2/c1-17-16-36-14-13-34(17)23-20-7-12-33(24-27-9-2-10-28-24)15-21(20)31-22(32-23)18-3-5-19(6-4-18)30-25(35)29-11-8-26/h2-6,9-10,17H,7-8,11-16H2,1H3,(H2,29,30,35)/t17-/m0/s1
• InChIKey: ANIHEBKKDCTZJP-KRWDZBQOSA-N
• XLogP: 2.81
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 86640110) is 1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCF)cc2)nc2c1CCN(c1ncccn1)C2.

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

The InChIKey is ANIHEBKKDCTZJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29FN8O2/c1-17-16-36-14-13-34(17)23-20-7-12-33(24-27-9-2-10-28-24)15-21(20)31-22(32-23)18-3-5-19(6-4-18)30-25(35)29-11-8-26/h2-6,9-10,17H,7-8,11-16H2,1H3,(H2,29,30,35)/t17-/m0/s1.

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

1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 492.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoroethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 86640110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).