1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C23H30N6O2 — CID 44816976

About 1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 44816976) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 44816976
• Molecular Formula: C23H30N6O2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.24
• IUPAC Name: 1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3CCC3)cc2)nc2c1CCNC2
• InChI: InChI=1S/C23H30N6O2/c1-15-14-31-12-11-29(15)22-19-9-10-24-13-20(19)27-21(28-22)16-5-7-18(8-6-16)26-23(30)25-17-3-2-4-17/h5-8,15,17,24H,2-4,9-14H2,1H3,(H2,25,26,30)/t15-/m0/s1
• InChIKey: QYNVMQHNDJMHRQ-HNNXBMFYSA-N
• XLogP: 2.69
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 44816976) is 1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3CCC3)cc2)nc2c1CCNC2.

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

The InChIKey is QYNVMQHNDJMHRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15-14-31-12-11-29(15)22-19-9-10-24-13-20(19)27-21(28-22)16-5-7-18(8-6-16)26-23(30)25-17-3-2-4-17/h5-8,15,17,24H,2-4,9-14H2,1H3,(H2,25,26,30)/t15-/m0/s1.

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

1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 422.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 44816976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).