2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide

C30H33N9O2 — CID 175727517

About 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide

2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide (PubChem CID 175727517) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide
• PubChem CID: 175727517
• Molecular Formula: C30H33N9O2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide
• SMILES: C=C(C(N)=O)c1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C
• InChI: InChI=1S/C30H33N9O2/c1-18(27(32)40)22-14-24(29(41-5)36-28(22)38(4)13-12-37(2)3)34-30-33-16-19(15-31)26(35-30)23-17-39(20-10-11-20)25-9-7-6-8-21(23)25/h6-9,14,16-17,20H,1,10-13H2,2-5H3,(H2,32,40)(H,33,34,35)
• InChIKey: MPBJGSFLLDXIIX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 138.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide?

The IUPAC name of 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide (CID 175727517) is 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide?

The canonical SMILES for 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide is C=C(C(N)=O)c1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C.

What is the InChIKey of 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide?

The InChIKey is MPBJGSFLLDXIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-18(27(32)40)22-14-24(29(41-5)36-28(22)38(4)13-12-37(2)3)34-30-33-16-19(15-31)26(35-30)23-17-39(20-10-11-20)25-9-7-6-8-21(23)25/h6-9,14,16-17,20H,1,10-13H2,2-5H3,(H2,32,40)(H,33,34,35).

What are the key properties of 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide?

2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide has a molecular weight of 551.66 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175727517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).