(E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide

C27H31ClN10O — CID 142729544

About (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 142729544) has the molecular formula C27H31ClN10O and a molecular weight of 547.07 g/mol. Its IUPAC name is (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 142729544
• Molecular Formula: C27H31ClN10O
• Molecular Weight: 547.07 g/mol
• Exact Mass: 546.24
• IUPAC Name: (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide
• SMILES: CN1CCN(c2ccc(Nc3ncc(Cl)c(N4CC[C@@H](NC(=O)/C(C#N)=C/c5cnn(C)c5)C4)n3)cc2)CC1
• InChI: InChI=1S/C27H31ClN10O/c1-35-9-11-37(12-10-35)23-5-3-21(4-6-23)33-27-30-16-24(28)25(34-27)38-8-7-22(18-38)32-26(39)20(14-29)13-19-15-31-36(2)17-19/h3-6,13,15-17,22H,7-12,18H2,1-2H3,(H,32,39)(H,30,33,34)/b20-13+/t22-/m1/s1
• InChIKey: YKRCVUNKBYZJMY-WVWKGNOCSA-N
• XLogP: 2.66
• TPSA: 118.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.07
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 142729544) is (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide is CN1CCN(c2ccc(Nc3ncc(Cl)c(N4CC[C@@H](NC(=O)/C(C#N)=C/c5cnn(C)c5)C4)n3)cc2)CC1.

What is the InChIKey of (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The InChIKey is YKRCVUNKBYZJMY-WVWKGNOCSA-N. The full InChI is InChI=1S/C27H31ClN10O/c1-35-9-11-37(12-10-35)23-5-3-21(4-6-23)33-27-30-16-24(28)25(34-27)38-8-7-22(18-38)32-26(39)20(14-29)13-19-15-31-36(2)17-19/h3-6,13,15-17,22H,7-12,18H2,1-2H3,(H,32,39)(H,30,33,34)/b20-13+/t22-/m1/s1.

What are the key properties of (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide?

(E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 547.07 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3R)-1-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 142729544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).