N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C25H24FN5O3 — CID 155232135

IUPACN-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F
InChIInChI=1S/C25H24FN5O3/c1-3-24(33)28-20-14-21(23(34-2)13-18(20)26)30-25-27-10-9-19(29-25)17-15-31(11-6-12-32)22-8-5-4-7-16(17)22/h3-5,7-10,13-15,32H,1,6,11-12H2,2H3,(H,28,33)(H,27,29,30)
InChIKeySXVGNOYEGBDGDJ-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.50
Rot. Bonds9

About N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155232135) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID155232135
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC NameN-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F
InChIInChI=1S/C25H24FN5O3/c1-3-24(33)28-20-14-21(23(34-2)13-18(20)26)30-25-27-10-9-19(29-25)17-15-31(11-6-12-32)22-8-5-4-7-16(17)22/h3-5,7-10,13-15,32H,1,6,11-12H2,2H3,(H,28,33)(H,27,29,30)
InChIKeySXVGNOYEGBDGDJ-UHFFFAOYSA-N
XLogP4.50
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155232135) is N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F.
What is the InChIKey of N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is SXVGNOYEGBDGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-3-24(33)28-20-14-21(23(34-2)13-18(20)26)30-25-27-10-9-19(29-25)17-15-31(11-6-12-32)22-8-5-4-7-16(17)22/h3-5,7-10,13-15,32H,1,6,11-12H2,2H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 461.50 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155232135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).