N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H28FN7O3 — CID 146498452

IUPACN-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(OCCN(C)C)cc(OC)c(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c1F
InChIInChI=1S/C26H28FN7O3/c1-6-23(35)32-26-21(37-10-9-33(2)3)13-20(36-5)25(24(26)27)31-22-12-18(28-15-29-22)16-7-8-19-17(11-16)14-30-34(19)4/h6-8,11-15H,1,9-10H2,2-5H3,(H,32,35)(H,28,29,31)
InChIKeyCRCQVBSFRJYPNZ-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.99
Rot. Bonds10

About N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146498452) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID146498452
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC NameN-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(OCCN(C)C)cc(OC)c(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c1F
InChIInChI=1S/C26H28FN7O3/c1-6-23(35)32-26-21(37-10-9-33(2)3)13-20(36-5)25(24(26)27)31-22-12-18(28-15-29-22)16-7-8-19-17(11-16)14-30-34(19)4/h6-8,11-15H,1,9-10H2,2-5H3,(H,32,35)(H,28,29,31)
InChIKeyCRCQVBSFRJYPNZ-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-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146498452) is N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1c(OCCN(C)C)cc(OC)c(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c1F.
What is the InChIKey of N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is CRCQVBSFRJYPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-6-23(35)32-26-21(37-10-9-33(2)3)13-20(36-5)25(24(26)27)31-22-12-18(28-15-29-22)16-7-8-19-17(11-16)14-30-34(19)4/h6-8,11-15H,1,9-10H2,2-5H3,(H,32,35)(H,28,29,31).
What are the key properties of N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]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-[6-[2-(dimethylamino)ethoxy]-2-fluoro-4-methoxy-3-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).