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

C29H33N9O3 — CID 121268955

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

N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 121268955) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 121268955
• Molecular Formula: C29H33N9O3
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.27
• IUPAC Name: N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4cccnc4)n3)n2)c(OC)cc1N1CCOCC1
• InChI: InChI=1S/C29H33N9O3/c1-5-27(39)32-22-15-23(25(40-4)16-24(22)37-11-13-41-14-12-37)33-29-31-10-8-26(34-29)38-19-21(18-36(2)3)28(35-38)20-7-6-9-30-17-20/h5-10,15-17,19H,1,11-14,18H2,2-4H3,(H,32,39)(H,31,33,34)
• InChIKey: CTZUZWMLRHQFTC-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.50
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-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide (CID 121268955) is N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-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-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4cccnc4)n3)n2)c(OC)cc1N1CCOCC1.

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

The InChIKey is CTZUZWMLRHQFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-5-27(39)32-22-15-23(25(40-4)16-24(22)37-11-13-41-14-12-37)33-29-31-10-8-26(34-29)38-19-21(18-36(2)3)28(35-38)20-7-6-9-30-17-20/h5-10,15-17,19H,1,11-14,18H2,2-4H3,(H,32,39)(H,31,33,34).

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

N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 555.64 g/mol, XLogP of 3.50, 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-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 121268955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).