N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide

C28H36N8O3 — CID 121269214

About N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide

N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide (PubChem CID 121269214) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide
• PubChem CID: 121269214
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CCC4)cn3)n2)c(OC(C)C)cc1N1CCOCC1
• InChI: InChI=1S/C28H36N8O3/c1-5-26(37)31-22-13-23(25(39-19(2)3)14-24(22)35-9-11-38-12-10-35)32-28-29-15-20(4)27(33-28)36-18-21(16-30-36)17-34-7-6-8-34/h5,13-16,18-19H,1,6-12,17H2,2-4H3,(H,31,37)(H,29,32,33)
• InChIKey: DQYKUSCGWAUKTO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide (CID 121269214) is N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CCC4)cn3)n2)c(OC(C)C)cc1N1CCOCC1.

What is the InChIKey of N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide?

The InChIKey is DQYKUSCGWAUKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-5-26(37)31-22-13-23(25(39-19(2)3)14-24(22)35-9-11-38-12-10-35)32-28-29-15-20(4)27(33-28)36-18-21(16-30-36)17-34-7-6-8-34/h5,13-16,18-19H,1,6-12,17H2,2-4H3,(H,31,37)(H,29,32,33).

What are the key properties of N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide?

N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide has a molecular weight of 532.65 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide is sourced from PubChem (CID 121269214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).