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

C25H25F2N5O3 — CID 155232242

IUPACN-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccc(F)cc34)n2)c(OC)cc1F
InChIInChI=1S/C25H25F2N5O3/c1-3-24(34)29-20-13-21(23(35-2)12-18(20)27)31-25-28-8-7-19(30-25)17-14-32(9-4-10-33)22-6-5-15(26)11-16(17)22/h5-8,11-14,33H,3-4,9-10H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyQOLPXWZZCOBIHS-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.86
Rot. Bonds9

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

N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (PubChem CID 155232242) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
PubChem CID155232242
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC NameN-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccc(F)cc34)n2)c(OC)cc1F
InChIInChI=1S/C25H25F2N5O3/c1-3-24(34)29-20-13-21(23(35-2)12-18(20)27)31-25-28-8-7-19(30-25)17-14-32(9-4-10-33)22-6-5-15(26)11-16(17)22/h5-8,11-14,33H,3-4,9-10H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyQOLPXWZZCOBIHS-UHFFFAOYSA-N
XLogP4.86
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The IUPAC name of N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (CID 155232242) is N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.
What is the SMILES notation for N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The canonical SMILES for N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccc(F)cc34)n2)c(OC)cc1F.
What is the InChIKey of N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The InChIKey is QOLPXWZZCOBIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-3-24(34)29-20-13-21(23(35-2)12-18(20)27)31-25-28-8-7-19(30-25)17-14-32(9-4-10-33)22-6-5-15(26)11-16(17)22/h5-8,11-14,33H,3-4,9-10H2,1-2H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
N-[2-fluoro-5-[[4-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide has a molecular weight of 481.50 g/mol, XLogP of 4.86, 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-[5-fluoro-1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is sourced from PubChem (CID 155232242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).