(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

C16H20ClN7O2 — CID 68781562

IUPAC(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
SMILESCCn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4CC[C@H]3O4)n2)cn1
InChIInChI=1S/C16H20ClN7O2/c1-2-24-7-8(5-20-24)21-16-19-6-9(17)15(23-16)22-13-11-4-3-10(26-11)12(13)14(18)25/h5-7,10-13H,2-4H2,1H3,(H2,18,25)(H2,19,21,22,23)/t10-,11+,12-,13+/m0/s1
InChIKeyXMAWJUOJKHIGND-QNWHQSFQSA-N
MW377.84 g/mol
LogP1.53
Rot. Bonds6

About (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

(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 (PubChem CID 68781562) has the molecular formula C16H20ClN7O2 and a molecular weight of 377.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68781562
Molecular FormulaC16H20ClN7O2
Molecular Weight377.84 g/mol
Exact Mass377.14
IUPAC Name(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
SMILESCCn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4CC[C@H]3O4)n2)cn1
InChIInChI=1S/C16H20ClN7O2/c1-2-24-7-8(5-20-24)21-16-19-6-9(17)15(23-16)22-13-11-4-3-10(26-11)12(13)14(18)25/h5-7,10-13H,2-4H2,1H3,(H2,18,25)(H2,19,21,22,23)/t10-,11+,12-,13+/m0/s1
InChIKeyXMAWJUOJKHIGND-QNWHQSFQSA-N
XLogP1.53
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(1S,2R,3S,4R)-3-[[5-chloro-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 68785928
(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
(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68781032
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-[(2S)-2,3-dihydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783195
(1S,2S,3R,4R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-methoxypyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780394
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-phenylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782816
4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 165112275
N-cyclopropyl-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 75304551
(1R,2R,3S,4S)-3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780656
3-[[5-fluoro-2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 90954876
2-[(1-ethylpyrazol-4-yl)amino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide
CID 165112238
1-[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 118411006

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4CC[C@H]3O4)n2)cn1.
What is the InChIKey of (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?
The InChIKey is XMAWJUOJKHIGND-QNWHQSFQSA-N. The full InChI is InChI=1S/C16H20ClN7O2/c1-2-24-7-8(5-20-24)21-16-19-6-9(17)15(23-16)22-13-11-4-3-10(26-11)12(13)14(18)25/h5-7,10-13H,2-4H2,1H3,(H2,18,25)(H2,19,21,22,23)/t10-,11+,12-,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.84 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68781562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).