1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one

C24H27FN4O2 — CID 158551159

IUPAC1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(NC3=CC(CC4CC4)N=C3)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H27FN4O2/c1-3-21(30)18-9-17(23(25)22(10-18)31-2)7-6-16-12-27-24(28-13-16)29-20-11-19(26-14-20)8-15-4-5-15/h9-15,19H,3-8H2,1-2H3,(H,27,28,29)
InChIKeyFBBFVLKIZDYCSL-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.55
Rot. Bonds10

About 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one

1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one (PubChem CID 158551159) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
PubChem CID158551159
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(NC3=CC(CC4CC4)N=C3)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H27FN4O2/c1-3-21(30)18-9-17(23(25)22(10-18)31-2)7-6-16-12-27-24(28-13-16)29-20-11-19(26-14-20)8-15-4-5-15/h9-15,19H,3-8H2,1-2H3,(H,27,28,29)
InChIKeyFBBFVLKIZDYCSL-UHFFFAOYSA-N
XLogP4.55
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[2-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158241282
1-[4-fluoro-3-methoxy-5-[2-[2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 160970168
2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159025219
1-[4-fluoro-3-methoxy-5-[2-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 160824966
1-[4-fluoro-3-methoxy-5-[2-[2-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 162030604
1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 161400817
1-[4-fluoro-3-methoxy-5-[2-[2-(tetrazolo[1,5-a]pyridin-6-ylamino)pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 147967394
1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158882074
3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 118687855
1-[4-chloro-3-methoxy-5-[2-[2-[[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]phenyl]propan-1-one
CID 153245654
1-[3-[[2-[4-(1-ethylpiperidin-4-yl)anilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158224131
1-[4-chloro-3-[2-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]propan-1-one
CID 147378161

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one (CID 158551159) is 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one is CCC(=O)c1cc(CCc2cnc(NC3=CC(CC4CC4)N=C3)nc2)c(F)c(OC)c1.
What is the InChIKey of 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The InChIKey is FBBFVLKIZDYCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-3-21(30)18-9-17(23(25)22(10-18)31-2)7-6-16-12-27-24(28-13-16)29-20-11-19(26-14-20)8-15-4-5-15/h9-15,19H,3-8H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one has a molecular weight of 422.50 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[[2-(cyclopropylmethyl)-2H-pyrrol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one is sourced from PubChem (CID 158551159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).