trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol

C25H30ClN7O — CID 71698381

IUPACtrans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1N(C)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C25H30ClN7O/c1-15-21(32(4)20-7-5-6-8-22(20)34)14-33(30-15)23-11-12-27-25(29-23)28-17-9-10-19-18(13-17)24(26)16(2)31(19)3/h9-14,20,22,34H,5-8H2,1-4H3,(H,27,28,29)/t20-,22-/m0/s1
InChIKeyBZYBWMXCBUMODF-UNMCSNQZSA-N
MW480.02 g/mol
LogP4.91
Rot. Bonds5

About trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol

trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol (PubChem CID 71698381) has the molecular formula C25H30ClN7O and a molecular weight of 480.02 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol
PubChem CID71698381
Molecular FormulaC25H30ClN7O
Molecular Weight480.02 g/mol
Exact Mass479.22
IUPAC Nametrans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1N(C)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C25H30ClN7O/c1-15-21(32(4)20-7-5-6-8-22(20)34)14-33(30-15)23-11-12-27-25(29-23)28-17-9-10-19-18(13-17)24(26)16(2)31(19)3/h9-14,20,22,34H,5-8H2,1-4H3,(H,27,28,29)/t20-,22-/m0/s1
InChIKeyBZYBWMXCBUMODF-UNMCSNQZSA-N
XLogP4.91
TPSA84.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol (CID 71698381) is trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1N(C)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol?
The InChIKey is BZYBWMXCBUMODF-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H30ClN7O/c1-15-21(32(4)20-7-5-6-8-22(20)34)14-33(30-15)23-11-12-27-25(29-23)28-17-9-10-19-18(13-17)24(26)16(2)31(19)3/h9-14,20,22,34H,5-8H2,1-4H3,(H,27,28,29)/t20-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol has a molecular weight of 480.02 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 71698381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).