[4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate

C30H31N5O3 — CID 118160809

IUPAC[4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
SMILESCc1cc(Nc2cc(C3CC3)ccn2)nc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C30H31N5O3/c1-20-15-27(33-26-17-23(11-14-31-26)21-7-8-21)34-28(16-20)35-18-25(32-19-35)30(37)12-9-24(10-13-30)38-29(36)22-5-3-2-4-6-22/h2-6,11,14-19,21,24,37H,7-10,12-13H2,1H3,(H,31,33,34)
InChIKeySEIGJNAURIIWLP-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.58
Rot. Bonds7

About [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate

[4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate (PubChem CID 118160809) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate.

Molecular Properties

Compound Name[4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
PubChem CID118160809
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name[4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate
SMILESCc1cc(Nc2cc(C3CC3)ccn2)nc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C30H31N5O3/c1-20-15-27(33-26-17-23(11-14-31-26)21-7-8-21)34-28(16-20)35-18-25(32-19-35)30(37)12-9-24(10-13-30)38-29(36)22-5-3-2-4-6-22/h2-6,11,14-19,21,24,37H,7-10,12-13H2,1H3,(H,31,33,34)
InChIKeySEIGJNAURIIWLP-UHFFFAOYSA-N
XLogP5.58
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The IUPAC name of [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate (CID 118160809) is [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate.
What is the SMILES notation for [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The canonical SMILES for [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate is Cc1cc(Nc2cc(C3CC3)ccn2)nc(-n2cnc(C3(O)CCC(OC(=O)c4ccccc4)CC3)c2)c1.
What is the InChIKey of [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
The InChIKey is SEIGJNAURIIWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-20-15-27(33-26-17-23(11-14-31-26)21-7-8-21)34-28(16-20)35-18-25(32-19-35)30(37)12-9-24(10-13-30)38-29(36)22-5-3-2-4-6-22/h2-6,11,14-19,21,24,37H,7-10,12-13H2,1H3,(H,31,33,34).
What are the key properties of [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate?
[4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate has a molecular weight of 509.61 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl] benzoate is sourced from PubChem (CID 118160809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).