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N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C26H30FN9O2 — CID 118351821

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

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H30FN9O2/c1-7-23(37)31-19-11-20(22(38-6)12-21(19)35(4)9-8-34(2)3)32-26-29-15-18(27)24(33-26)16-10-17-14-30-36(5)25(17)28-13-16/h7,10-15H,1,8-9H2,2-6H3,(H,31,37)(H,29,32,33)
InChIKeyBUWVUBKOTZMEBD-UHFFFAOYSA-N
MW519.59 g/mol
LogP3.44
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118351821) has the molecular formula C26H30FN9O2 and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID118351821
Molecular FormulaC26H30FN9O2
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H30FN9O2/c1-7-23(37)31-19-11-20(22(38-6)12-21(19)35(4)9-8-34(2)3)32-26-29-15-18(27)24(33-26)16-10-17-14-30-36(5)25(17)28-13-16/h7,10-15H,1,8-9H2,2-6H3,(H,31,37)(H,29,32,33)
InChIKeyBUWVUBKOTZMEBD-UHFFFAOYSA-N
XLogP3.44
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118351821) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is BUWVUBKOTZMEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O2/c1-7-23(37)31-19-11-20(22(38-6)12-21(19)35(4)9-8-34(2)3)32-26-29-15-18(27)24(33-26)16-10-17-14-30-36(5)25(17)28-13-16/h7,10-15H,1,8-9H2,2-6H3,(H,31,37)(H,29,32,33).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 519.59 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118351821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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