N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide

C28H35FN8O5 — CID 121269145

About N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide

N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 121269145) has the molecular formula C28H35FN8O5 and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 121269145
• Molecular Formula: C28H35FN8O5
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.27
• IUPAC Name: N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-n3cc(CN4C[C@H](O)[C@H](OC)C4)c(C)n3)n2)c(OC)cc1N1CCOCC1
• InChI: InChI=1S/C28H35FN8O5/c1-5-26(39)31-20-10-21(24(40-3)11-22(20)36-6-8-42-9-7-36)32-28-30-12-19(29)27(33-28)37-14-18(17(2)34-37)13-35-15-23(38)25(16-35)41-4/h5,10-12,14,23,25,38H,1,6-9,13,15-16H2,2-4H3,(H,31,39)(H,30,32,33)/t23-,25+/m0/s1
• InChIKey: YIKWQOJPCBTANW-UKILVPOCSA-N
• XLogP: 2.01
• TPSA: 139.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (CID 121269145) is N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-n3cc(CN4C[C@H](O)[C@H](OC)C4)c(C)n3)n2)c(OC)cc1N1CCOCC1.

What is the InChIKey of N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is YIKWQOJPCBTANW-UKILVPOCSA-N. The full InChI is InChI=1S/C28H35FN8O5/c1-5-26(39)31-20-10-21(24(40-3)11-22(20)36-6-8-42-9-7-36)32-28-30-12-19(29)27(33-28)37-14-18(17(2)34-37)13-35-15-23(38)25(16-35)41-4/h5,10-12,14,23,25,38H,1,6-9,13,15-16H2,2-4H3,(H,31,39)(H,30,32,33)/t23-,25+/m0/s1.

What are the key properties of N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 582.64 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-fluoro-4-[4-[[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 121269145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).