6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine

C27H34N6O2 — CID 67478290

About 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine

6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine (PubChem CID 67478290) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine
• PubChem CID: 67478290
• Molecular Formula: C27H34N6O2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.27
• IUPAC Name: 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine
• SMILES: CCCCOc1cccc(Nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCNC4)cc2)n1
• InChI: InChI=1S/C27H34N6O2/c1-3-4-15-35-25-7-5-6-24(31-25)29-21-10-8-20(9-11-21)26-30-23-17-28-13-12-22(23)27(32-26)33-14-16-34-18-19(33)2/h5-11,19,28H,3-4,12-18H2,1-2H3,(H,29,31)/t19-/m0/s1
• InChIKey: VPAHAZWRLHZQOY-IBGZPJMESA-N
• XLogP: 4.33
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine?

The IUPAC name of 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine (CID 67478290) is 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine.

What is the SMILES notation for 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine?

The canonical SMILES for 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine is CCCCOc1cccc(Nc2ccc(-c3nc4c(c(N5CCOC[C@@H]5C)n3)CCNC4)cc2)n1.

What is the InChIKey of 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine?

The InChIKey is VPAHAZWRLHZQOY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N6O2/c1-3-4-15-35-25-7-5-6-24(31-25)29-21-10-8-20(9-11-21)26-30-23-17-28-13-12-22(23)27(32-26)33-14-16-34-18-19(33)2/h5-11,19,28H,3-4,12-18H2,1-2H3,(H,29,31)/t19-/m0/s1.

What are the key properties of 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine?

6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine has a molecular weight of 474.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 67478290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).