cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

C15H20ClN7O — CID 67127737

IUPACcis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3CCCC[C@@H]3C(N)=O)n2)cn1
InChIInChI=1S/C15H20ClN7O/c1-23-8-9(6-19-23)20-15-18-7-11(16)14(22-15)21-12-5-3-2-4-10(12)13(17)24/h6-8,10,12H,2-5H2,1H3,(H2,17,24)(H2,18,20,21,22)/t10-,12+/m0/s1
InChIKeySRYOUBCWZIVZBY-CMPLNLGQSA-N
MW349.83 g/mol
LogP2.06
Rot. Bonds5

About cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide

cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (PubChem CID 67127737) has the molecular formula C15H20ClN7O and a molecular weight of 349.83 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
PubChem CID67127737
Molecular FormulaC15H20ClN7O
Molecular Weight349.83 g/mol
Exact Mass349.14
IUPAC Namecis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3CCCC[C@@H]3C(N)=O)n2)cn1
InChIInChI=1S/C15H20ClN7O/c1-23-8-9(6-19-23)20-15-18-7-11(16)14(22-15)21-12-5-3-2-4-10(12)13(17)24/h6-8,10,12H,2-5H2,1H3,(H2,17,24)(H2,18,20,21,22)/t10-,12+/m0/s1
InChIKeySRYOUBCWZIVZBY-CMPLNLGQSA-N
XLogP2.06
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782804
(1S,2S,3R,4R)-3-(5-Chloro-2-(1-(piperidin-4-yl)-1H-pyrazol-4-ylamino)pyrimidin-4-ylamino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783396
(1S,2S,3R,4R)-3-({5-chloro-2-[(1-ethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783521
cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 49850473
cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide
CID 67127525
(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780634
(1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68781294
(1S,2S,3R,4R)-3-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68781929
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782756
(1S,2S,3R,4R)-3-{[5-chloro-2-({1-[(2R)-pyrrolidin-2-ylmethyl]-1H-pyrazol-4-yl}amino)pyrimidin-4-yl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782797
7-[4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 141728840

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide (CID 67127737) is cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CCCC[C@@H]3C(N)=O)n2)cn1.
What is the InChIKey of cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is SRYOUBCWZIVZBY-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H20ClN7O/c1-23-8-9(6-19-23)20-15-18-7-11(16)14(22-15)21-12-5-3-2-4-10(12)13(17)24/h6-8,10,12H,2-5H2,1H3,(H2,17,24)(H2,18,20,21,22)/t10-,12+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide?
cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 349.83 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 67127737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).