N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide

C29H35ClN8O2 — CID 118861327

About N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide

N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide (PubChem CID 118861327) has the molecular formula C29H35ClN8O2 and a molecular weight of 563.11 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide
• PubChem CID: 118861327
• Molecular Formula: C29H35ClN8O2
• Molecular Weight: 563.11 g/mol
• Exact Mass: 562.26
• IUPAC Name: N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC(C)C)nc1N(C)CCN(C)C
• InChI: InChI=1S/C29H35ClN8O2/c1-8-25(39)32-22-15-23(28(40-18(2)3)35-27(22)37(6)14-13-36(4)5)33-29-31-16-21(30)26(34-29)20-17-38(7)24-12-10-9-11-19(20)24/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,39)(H,31,33,34)
• InChIKey: VOLFWQCSTMIDRS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.11
LogP ≤ 5	5.34
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-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide (CID 118861327) is N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC(C)C)nc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide?

The InChIKey is VOLFWQCSTMIDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O2/c1-8-25(39)32-22-15-23(28(40-18(2)3)35-27(22)37(6)14-13-36(4)5)33-29-31-16-21(30)26(34-29)20-17-38(7)24-12-10-9-11-19(20)24/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,39)(H,31,33,34).

What are the key properties of N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide has a molecular weight of 563.11 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-propan-2-yloxy-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118861327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).