cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine

C29H29ClFN9O2S — CID 130270491

IUPACcis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](Nc5nc(C)cc(Cl)n5)C4)n3)c3cncnc32)cc1
InChIInChI=1S/C29H29ClFN9O2S/c1-16-7-9-21(10-8-16)43(41,42)40-14-23(22-13-32-15-33-28(22)40)26-35-18(3)25(31)27(39-26)36-19-5-4-6-20(12-19)37-29-34-17(2)11-24(30)38-29/h7-11,13-15,19-20H,4-6,12H2,1-3H3,(H,34,37,38)(H,35,36,39)/t19-,20+/m1/s1
InChIKeyJGZNXTSOIFSSBZ-UXHICEINSA-N
MW622.13 g/mol
LogP5.47
Rot. Bonds7

About cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine

cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 130270491) has the molecular formula C29H29ClFN9O2S and a molecular weight of 622.13 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID130270491
Molecular FormulaC29H29ClFN9O2S
Molecular Weight622.13 g/mol
Exact Mass621.18
IUPAC Namecis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](Nc5nc(C)cc(Cl)n5)C4)n3)c3cncnc32)cc1
InChIInChI=1S/C29H29ClFN9O2S/c1-16-7-9-21(10-8-16)43(41,42)40-14-23(22-13-32-15-33-28(22)40)26-35-18(3)25(31)27(39-26)36-19-5-4-6-20(12-19)37-29-34-17(2)11-24(30)38-29/h7-11,13-15,19-20H,4-6,12H2,1-3H3,(H,34,37,38)(H,35,36,39)/t19-,20+/m1/s1
InChIKeyJGZNXTSOIFSSBZ-UXHICEINSA-N
XLogP5.47
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.13
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 130270491) is cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine is Cc1ccc(S(=O)(=O)n2cc(-c3nc(C)c(F)c(N[C@@H]4CCC[C@H](Nc5nc(C)cc(Cl)n5)C4)n3)c3cncnc32)cc1.
What is the InChIKey of cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is JGZNXTSOIFSSBZ-UXHICEINSA-N. The full InChI is InChI=1S/C29H29ClFN9O2S/c1-16-7-9-21(10-8-16)43(41,42)40-14-23(22-13-32-15-33-28(22)40)26-35-18(3)25(31)27(39-26)36-19-5-4-6-20(12-19)37-29-34-17(2)11-24(30)38-29/h7-11,13-15,19-20H,4-6,12H2,1-3H3,(H,34,37,38)(H,35,36,39)/t19-,20+/m1/s1.
What are the key properties of cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine?
cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 622.13 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-(4-chloro-6-methylpyrimidin-2-yl)-3-N-[5-fluoro-6-methyl-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 130270491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).