N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H31FN8O2 — CID 170120012

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 170120012) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 170120012
• Molecular Formula: C28H31FN8O2
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1N1CCN(C)[C@@H](C)C1
• InChI: InChI=1S/C28H31FN8O2/c1-6-28(38)34-22-11-23(26(39-5)13-25(22)37-8-7-35(3)17(2)15-37)33-27-12-21(30-16-31-27)19-9-18-14-32-36(4)24(18)10-20(19)29/h6,9-14,16-17H,1,7-8,15H2,2-5H3,(H,34,38)(H,30,31,33)/t17-/m0/s1
• InChIKey: DDVNSTLECRCBQH-KRWDZBQOSA-N
• XLogP: 4.19
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 170120012) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1N1CCN(C)[C@@H](C)C1.

What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is DDVNSTLECRCBQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-6-28(38)34-22-11-23(26(39-5)13-25(22)37-8-7-35(3)17(2)15-37)33-27-12-21(30-16-31-27)19-9-18-14-32-36(4)24(18)10-20(19)29/h6,9-14,16-17H,1,7-8,15H2,2-5H3,(H,34,38)(H,30,31,33)/t17-/m0/s1.

What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 530.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 170120012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).