3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C44H46Cl2N10O4 — CID 158476271

IUPAC3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3C(=O)Nc4ccccc43)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3C(=O)Nc4ccccc43)n2)C1)OCc1ccccc1
InChIInChI=1S/C26H26ClN5O3.C18H20ClN5O/c27-20-14-28-25(32-23(20)22-19-11-4-5-12-21(19)31-24(22)33)29-17-9-6-10-18(13-17)30-26(34)35-15-16-7-2-1-3-8-16;19-13-9-21-18(22-11-5-3-4-10(20)8-11)24-16(13)15-12-6-1-2-7-14(12)23-17(15)25/h1-5,7-8,11-12,14,17-18,22H,6,9-10,13,15H2,(H,30,34)(H,31,33)(H,28,29,32);1-2,6-7,9-11,15H,3-5,8,20H2,(H,23,25)(H,21,22,24)/t17-,18+,22?;10-,11+,15?/m10/s1
InChIKeyHGYZHFBJYGOMJN-ALTAISTLSA-N
MW849.82 g/mol
LogP7.76
Rot. Bonds9

About 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 158476271) has the molecular formula C44H46Cl2N10O4 and a molecular weight of 849.82 g/mol. Its IUPAC name is 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID158476271
Molecular FormulaC44H46Cl2N10O4
Molecular Weight849.82 g/mol
Exact Mass848.31
IUPAC Name3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3C(=O)Nc4ccccc43)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3C(=O)Nc4ccccc43)n2)C1)OCc1ccccc1
InChIInChI=1S/C26H26ClN5O3.C18H20ClN5O/c27-20-14-28-25(32-23(20)22-19-11-4-5-12-21(19)31-24(22)33)29-17-9-6-10-18(13-17)30-26(34)35-15-16-7-2-1-3-8-16;19-13-9-21-18(22-11-5-3-4-10(20)8-11)24-16(13)15-12-6-1-2-7-14(12)23-17(15)25/h1-5,7-8,11-12,14,17-18,22H,6,9-10,13,15H2,(H,30,34)(H,31,33)(H,28,29,32);1-2,6-7,9-11,15H,3-5,8,20H2,(H,23,25)(H,21,22,24)/t17-,18+,22?;10-,11+,15?/m10/s1
InChIKeyHGYZHFBJYGOMJN-ALTAISTLSA-N
XLogP7.76
TPSA198.17 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500849.82
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]cyclohexane-1,3-diamine;iodo(trimethyl)silane
CID 159280930
benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate
CID 159200293
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 162036532
benzyl N-[3-[(6-chloro-2-pyridinyl)amino]cyclobutyl]carbamate
CID 103393660
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 158476271) is 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3C(=O)Nc4ccccc43)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3C(=O)Nc4ccccc43)n2)C1)OCc1ccccc1.
What is the InChIKey of 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is HGYZHFBJYGOMJN-ALTAISTLSA-N. The full InChI is InChI=1S/C26H26ClN5O3.C18H20ClN5O/c27-20-14-28-25(32-23(20)22-19-11-4-5-12-21(19)31-24(22)33)29-17-9-6-10-18(13-17)30-26(34)35-15-16-7-2-1-3-8-16;19-13-9-21-18(22-11-5-3-4-10(20)8-11)24-16(13)15-12-6-1-2-7-14(12)23-17(15)25/h1-5,7-8,11-12,14,17-18,22H,6,9-10,13,15H2,(H,30,34)(H,31,33)(H,28,29,32);1-2,6-7,9-11,15H,3-5,8,20H2,(H,23,25)(H,21,22,24)/t17-,18+,22?;10-,11+,15?/m10/s1.
What are the key properties of 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 849.82 g/mol, XLogP of 7.76, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 158476271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).