N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide

C28H37N9O3 — CID 121269094

About N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide

N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 121269094) has the molecular formula C28H37N9O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 121269094
• Molecular Formula: C28H37N9O3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.30
• IUPAC Name: N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN4CC[C@H](N(C)C)C4)cn3)n2)c(OC)cc1N1CCOCC1
• InChI: InChI=1S/C28H37N9O3/c1-5-27(38)31-22-14-23(25(39-4)15-24(22)36-10-12-40-13-11-36)32-28-29-8-6-26(33-28)37-18-20(16-30-37)17-35-9-7-21(19-35)34(2)3/h5-6,8,14-16,18,21H,1,7,9-13,17,19H2,2-4H3,(H,31,38)(H,29,32,33)/t21-/m0/s1
• InChIKey: JYLFSDKSMSTINM-NRFANRHFSA-N
• XLogP: 2.51
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (CID 121269094) is N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN4CC[C@H](N(C)C)C4)cn3)n2)c(OC)cc1N1CCOCC1.

What is the InChIKey of N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is JYLFSDKSMSTINM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37N9O3/c1-5-27(38)31-22-14-23(25(39-4)15-24(22)36-10-12-40-13-11-36)32-28-29-8-6-26(33-28)37-18-20(16-30-37)17-35-9-7-21(19-35)34(2)3/h5-6,8,14-16,18,21H,1,7,9-13,17,19H2,2-4H3,(H,31,38)(H,29,32,33)/t21-/m0/s1.

What are the key properties of N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 547.66 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 121269094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).