1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone

C18H20ClN5O — CID 24963886

IUPAC1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
SMILESCCNc1nc(Nc2ccc3c(c2)[C@H]2CC[C@@H]3N2C(C)=O)ncc1Cl
InChIInChI=1S/C18H20ClN5O/c1-3-20-17-14(19)9-21-18(23-17)22-11-4-5-12-13(8-11)16-7-6-15(12)24(16)10(2)25/h4-5,8-9,15-16H,3,6-7H2,1-2H3,(H2,20,21,22,23)/t15-,16+/m0/s1
InChIKeyJCSGSDCIKAJFCR-JKSUJKDBSA-N
MW357.85 g/mol
LogP4.04
Rot. Bonds4

About 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone

1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone (PubChem CID 24963886) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
PubChem CID24963886
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
SMILESCCNc1nc(Nc2ccc3c(c2)[C@H]2CC[C@@H]3N2C(C)=O)ncc1Cl
InChIInChI=1S/C18H20ClN5O/c1-3-20-17-14(19)9-21-18(23-17)22-11-4-5-12-13(8-11)16-7-6-15(12)24(16)10(2)25/h4-5,8-9,15-16H,3,6-7H2,1-2H3,(H2,20,21,22,23)/t15-,16+/m0/s1
InChIKeyJCSGSDCIKAJFCR-JKSUJKDBSA-N
XLogP4.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779628
1-[4-[[5-fluoro-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 68664908
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638
N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide
CID 51346455
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 142695853
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 67217910
N-[(1R,2R)-2-[[2-[(11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 142709370
5-chloro-2-N-ethyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 80784211
2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
CID 155463496
1-[(2S)-2-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71610821

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone?
The IUPAC name of 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone (CID 24963886) is 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone.
What is the SMILES notation for 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone?
The canonical SMILES for 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone is CCNc1nc(Nc2ccc3c(c2)[C@H]2CC[C@@H]3N2C(C)=O)ncc1Cl.
What is the InChIKey of 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone?
The InChIKey is JCSGSDCIKAJFCR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-3-20-17-14(19)9-21-18(23-17)22-11-4-5-12-13(8-11)16-7-6-15(12)24(16)10(2)25/h4-5,8-9,15-16H,3,6-7H2,1-2H3,(H2,20,21,22,23)/t15-,16+/m0/s1.
What are the key properties of 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone?
1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone has a molecular weight of 357.85 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone is sourced from PubChem (CID 24963886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).