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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide
SMILESC=C(C(N)=O)c1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C
InChIInChI=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)
InChIKeyMPBJGSFLLDXIIX-UHFFFAOYSA-N
MW551.66 g/mol
LogP3.95
Rot. Bonds11

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 Name2-[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 CID175727517
Molecular FormulaC30H33N9O2
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Name2-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-3-pyridinyl]prop-2-enamide
SMILESC=C(C(N)=O)c1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)nc1N(C)CCN(C)C
InChIInChI=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)
InChIKeyMPBJGSFLLDXIIX-UHFFFAOYSA-N
XLogP3.95
TPSA138.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).

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