N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide

C28H29N7O3 — CID 58441650

About N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 58441650) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 58441650
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1
• InChI: InChI=1S/C28H29N7O3/c1-2-26(36)32-23-5-3-20(4-6-23)27(37)35-9-7-19(8-10-35)21-15-24(22-17-30-28(29)31-18-22)33-25(16-21)34-11-13-38-14-12-34/h2-7,15-18H,1,8-14H2,(H,32,36)(H2,29,30,31)
• InChIKey: HNTJNFSIGLTHTI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 126.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide (CID 58441650) is N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1.

What is the InChIKey of N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is HNTJNFSIGLTHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-2-26(36)32-23-5-3-20(4-6-23)27(37)35-9-7-19(8-10-35)21-15-24(22-17-30-28(29)31-18-22)33-25(16-21)34-11-13-38-14-12-34/h2-7,15-18H,1,8-14H2,(H,32,36)(H2,29,30,31).

What are the key properties of N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 511.59 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 58441650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).