1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C25H32FN7O — CID 121375430

IUPAC1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(C3CCNCC3)C4)ncc2F)C1
InChIInChI=1S/C25H32FN7O/c1-2-23(34)32-11-3-4-20(16-32)29-24-22(26)13-28-25(31-24)30-19-6-5-17-14-33(15-18(17)12-19)21-7-9-27-10-8-21/h2,5-6,12-13,20-21,27H,1,3-4,7-11,14-16H2,(H2,28,29,30,31)
InChIKeyPSODSSBHZJXHBU-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.02
Rot. Bonds6

About 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121375430) has the molecular formula C25H32FN7O and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID121375430
Molecular FormulaC25H32FN7O
Molecular Weight465.58 g/mol
Exact Mass465.27
IUPAC Name1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(C3CCNCC3)C4)ncc2F)C1
InChIInChI=1S/C25H32FN7O/c1-2-23(34)32-11-3-4-20(16-32)29-24-22(26)13-28-25(31-24)30-19-6-5-17-14-33(15-18(17)12-19)21-7-9-27-10-8-21/h2,5-6,12-13,20-21,27H,1,3-4,7-11,14-16H2,(H2,28,29,30,31)
InChIKeyPSODSSBHZJXHBU-UHFFFAOYSA-N
XLogP3.02
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Pf-03814735
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CID 16108902
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
7-[(1~{s})-1-(4-Fluorophenyl)ethyl]-5,5-Dimethyl-2-(Pyridin-3-Ylamino)pyrrolo[2,3-D]pyrimidin-6-One
CID 127021001
3-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 156596352
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrimidin-4-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 50992643
N-[3-fluoro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716420
N-[2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]-N-methylmethanesulfonamide
CID 155538441
6-(3-Ethyl-4-methyl-phenylamino)-3-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-1H-pyrimidine-2,4-dione
CID 11134376
CID 25265829
CID 25265829
1-{6-[4-((1R,2R)-2-Dimethylamino-cyclopentylamino)-5-trifluoromethyl-pyrimidin-2-ylamino]-1,2,3,4-tetrahydro-1,4-epiazano-naphthalen-9-yl}-ethanone
CID 44563103

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121375430) is 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(C3CCNCC3)C4)ncc2F)C1.
What is the InChIKey of 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PSODSSBHZJXHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O/c1-2-23(34)32-11-3-4-20(16-32)29-24-22(26)13-28-25(31-24)30-19-6-5-17-14-33(15-18(17)12-19)21-7-9-27-10-8-21/h2,5-6,12-13,20-21,27H,1,3-4,7-11,14-16H2,(H2,28,29,30,31).
What are the key properties of 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 465.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-fluoro-2-[(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121375430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).