1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C52H55ClN10O2 — CID 158218312

IUPAC1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)ncc2Cl)c1
InChIInChI=1S/C26H26N6O.C25H25ClN4O.CH4/c1-2-22(33)16-18-7-6-8-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-9-11-21(12-10-20)32-13-4-3-5-14-32;1-2-22(31)16-18-7-6-8-19(15-18)24-23(26)17-27-25(29-24)28-20-9-11-21(12-10-20)30-13-4-3-5-14-30;/h2,6-12,15,17H,1,3-5,13-14,16H2,(H2,27,28,29,30,31);2,6-12,15,17H,1,3-5,13-14,16H2,(H,27,28,29);1H4
InChIKeyGCXYXKFPBHFXPX-UHFFFAOYSA-N
MW887.53 g/mol
LogP11.52
Rot. Bonds14

About 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158218312) has the molecular formula C52H55ClN10O2 and a molecular weight of 887.53 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID158218312
Molecular FormulaC52H55ClN10O2
Molecular Weight887.53 g/mol
Exact Mass886.42
IUPAC Name1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)ncc2Cl)c1
InChIInChI=1S/C26H26N6O.C25H25ClN4O.CH4/c1-2-22(33)16-18-7-6-8-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-9-11-21(12-10-20)32-13-4-3-5-14-32;1-2-22(31)16-18-7-6-8-19(15-18)24-23(26)17-27-25(29-24)28-20-9-11-21(12-10-20)30-13-4-3-5-14-30;/h2,6-12,15,17H,1,3-5,13-14,16H2,(H2,27,28,29,30,31);2,6-12,15,17H,1,3-5,13-14,16H2,(H,27,28,29);1H4
InChIKeyGCXYXKFPBHFXPX-UHFFFAOYSA-N
XLogP11.52
TPSA144.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.53
LogP ≤ 511.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Related Compounds

1-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 146915508
N-[4-(2-aminoethyl)phenyl]-3-(trifluoromethyl)benzamide;4-chloro-1H-pyrazolo[5,4-d]pyrimidine;1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 158218332
1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157072100
1-[4-fluoro-3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157072101
(E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
CID 157137074
(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
CID 157137075
1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157316848
1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157389727
1-[3-[6-[4-chloro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one
CID 157564012
1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157564013
1-[3-fluoro-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157840401
(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one
CID 158018831

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158218312) is 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)ncc2Cl)c1.
What is the InChIKey of 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is GCXYXKFPBHFXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O.C25H25ClN4O.CH4/c1-2-22(33)16-18-7-6-8-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-9-11-21(12-10-20)32-13-4-3-5-14-32;1-2-22(31)16-18-7-6-8-19(15-18)24-23(26)17-27-25(29-24)28-20-9-11-21(12-10-20)30-13-4-3-5-14-30;/h2,6-12,15,17H,1,3-5,13-14,16H2,(H2,27,28,29,30,31);2,6-12,15,17H,1,3-5,13-14,16H2,(H,27,28,29);1H4.
What are the key properties of 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 887.53 g/mol, XLogP of 11.52, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;methane;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158218312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).