2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H29ClN6O3 — CID 137363276

IUPAC2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nc4c3ccn4CC3CCCCC3)c2)cc(OC)c1OC
InChIInChI=1S/C25H29ClN6O3/c1-33-19-11-17(12-20(34-2)22(19)35-3)32-14-21(27-15-32)28-23-18-9-10-31(24(18)30-25(26)29-23)13-16-7-5-4-6-8-16/h9-12,14-16H,4-8,13H2,1-3H3,(H,28,29,30)
InChIKeyQNTFNANVSFWWRY-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.62
Rot. Bonds8

About 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 137363276) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID137363276
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-n2cnc(Nc3nc(Cl)nc4c3ccn4CC3CCCCC3)c2)cc(OC)c1OC
InChIInChI=1S/C25H29ClN6O3/c1-33-19-11-17(12-20(34-2)22(19)35-3)32-14-21(27-15-32)28-23-18-9-10-31(24(18)30-25(26)29-23)13-16-7-5-4-6-8-16/h9-12,14-16H,4-8,13H2,1-3H3,(H,28,29,30)
InChIKeyQNTFNANVSFWWRY-UHFFFAOYSA-N
XLogP5.62
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 137363276) is 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(-n2cnc(Nc3nc(Cl)nc4c3ccn4CC3CCCCC3)c2)cc(OC)c1OC.
What is the InChIKey of 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QNTFNANVSFWWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-33-19-11-17(12-20(34-2)22(19)35-3)32-14-21(27-15-32)28-23-18-9-10-31(24(18)30-25(26)29-23)13-16-7-5-4-6-8-16/h9-12,14-16H,4-8,13H2,1-3H3,(H,28,29,30).
What are the key properties of 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 497.00 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 137363276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).