N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C26H28FN7O3 — CID 146498462

IUPACN-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C26H28FN7O3/c1-6-26(35)32-21-11-20(23(36-5)13-24(21)37-8-7-33(2)3)31-25-12-19(28-15-29-25)17-9-16-14-30-34(4)22(16)10-18(17)27/h6,9-15H,1,7-8H2,2-5H3,(H,32,35)(H,28,29,31)
InChIKeyHEORJNSVEUZQSY-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.99
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 146498462) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID146498462
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C26H28FN7O3/c1-6-26(35)32-21-11-20(23(36-5)13-24(21)37-8-7-33(2)3)31-25-12-19(28-15-29-25)17-9-16-14-30-34(4)22(16)10-18(17)27/h6,9-15H,1,7-8H2,2-5H3,(H,32,35)(H,28,29,31)
InChIKeyHEORJNSVEUZQSY-UHFFFAOYSA-N
XLogP3.99
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 146498462) is N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cc4cnn(C)c4cc3F)ncn2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is HEORJNSVEUZQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-6-26(35)32-21-11-20(23(36-5)13-24(21)37-8-7-33(2)3)31-25-12-19(28-15-29-25)17-9-16-14-30-34(4)22(16)10-18(17)27/h6,9-15H,1,7-8H2,2-5H3,(H,32,35)(H,28,29,31).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 505.55 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-5-[[6-(6-fluoro-1-methylindazol-5-yl)pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 146498462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).