N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide

C26H29ClN6O4 — CID 90331758

About N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide

N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide (PubChem CID 90331758) has the molecular formula C26H29ClN6O4 and a molecular weight of 525.01 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
• PubChem CID: 90331758
• Molecular Formula: C26H29ClN6O4
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.19
• IUPAC Name: N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2ccc(N3CCC[C@H]3CO)cc2OC)ncc1Cl
• InChI: InChI=1S/C26H29ClN6O4/c1-4-24(35)29-22-13-18(36-2)8-10-20(22)30-25-19(27)14-28-26(32-25)31-21-9-7-16(12-23(21)37-3)33-11-5-6-17(33)15-34/h4,7-10,12-14,17,34H,1,5-6,11,15H2,2-3H3,(H,29,35)(H2,28,30,31,32)/t17-/m0/s1
• InChIKey: SMLBZFJOXVROPM-KRWDZBQOSA-N
• XLogP: 4.72
• TPSA: 120.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide (CID 90331758) is N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(OC)ccc1Nc1nc(Nc2ccc(N3CCC[C@H]3CO)cc2OC)ncc1Cl.

What is the InChIKey of N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

The InChIKey is SMLBZFJOXVROPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29ClN6O4/c1-4-24(35)29-22-13-18(36-2)8-10-20(22)30-25-19(27)14-28-26(32-25)31-21-9-7-16(12-23(21)37-3)33-11-5-6-17(33)15-34/h4,7-10,12-14,17,34H,1,5-6,11,15H2,2-3H3,(H,29,35)(H2,28,30,31,32)/t17-/m0/s1.

What are the key properties of N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide?

N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide has a molecular weight of 525.01 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 90331758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).