3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide

C22H25Cl2N7O — CID 127045966

IUPAC3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide
SMILESNC(=O)CC(C1CCCCC1)n1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1
InChIInChI=1S/C22H25Cl2N7O/c23-15-6-8-16(9-7-15)28-21-18(24)12-26-22(30-21)29-17-11-27-31(13-17)19(10-20(25)32)14-4-2-1-3-5-14/h6-9,11-14,19H,1-5,10H2,(H2,25,32)(H2,26,28,29,30)
InChIKeyMVZYTHPKLNRXBR-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.46
Rot. Bonds8

About 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide

3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide (PubChem CID 127045966) has the molecular formula C22H25Cl2N7O and a molecular weight of 474.40 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide
PubChem CID127045966
Molecular FormulaC22H25Cl2N7O
Molecular Weight474.40 g/mol
Exact Mass473.15
IUPAC Name3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide
SMILESNC(=O)CC(C1CCCCC1)n1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1
InChIInChI=1S/C22H25Cl2N7O/c23-15-6-8-16(9-7-15)28-21-18(24)12-26-22(30-21)29-17-11-27-31(13-17)19(10-20(25)32)14-4-2-1-3-5-14/h6-9,11-14,19H,1-5,10H2,(H2,25,32)(H2,26,28,29,30)
InChIKeyMVZYTHPKLNRXBR-UHFFFAOYSA-N
XLogP5.46
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclohexyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrazol-1-yl]propanamide
CID 127046346
(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 90023020
5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72707034
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71610821
(1R,2S,3R,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68782417
1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea
CID 59363109
3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
CID 118394418
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 71612544
(1S,2R,3S,4R)-3-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 68781562
N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
CID 163281014
1-[2-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 78132610
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide?
The IUPAC name of 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide (CID 127045966) is 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide.
What is the SMILES notation for 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide?
The canonical SMILES for 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide is NC(=O)CC(C1CCCCC1)n1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1.
What is the InChIKey of 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide?
The InChIKey is MVZYTHPKLNRXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N7O/c23-15-6-8-16(9-7-15)28-21-18(24)12-26-22(30-21)29-17-11-27-31(13-17)19(10-20(25)32)14-4-2-1-3-5-14/h6-9,11-14,19H,1-5,10H2,(H2,25,32)(H2,26,28,29,30).
What are the key properties of 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide?
3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide has a molecular weight of 474.40 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-3-cyclohexylpropanamide is sourced from PubChem (CID 127045966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).