[4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid

C26H28F3N5O4 — CID 67955510

IUPAC[4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(NC(=O)O)CC1
InChIInChI=1S/C26H28F3N5O4/c1-13-20(24(35)33-16-5-7-17(8-6-16)34-25(36)37)22-23(32-13)21(30-12-31-22)18-10-15(26(27,28)29)4-9-19(18)38-11-14-2-3-14/h4,9-10,12,14,16-17,32,34H,2-3,5-8,11H2,1H3,(H,33,35)(H,36,37)
InChIKeyQENCLONVUUUESU-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.05
Rot. Bonds7

About [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid

[4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 67955510) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID67955510
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Name[4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(NC(=O)O)CC1
InChIInChI=1S/C26H28F3N5O4/c1-13-20(24(35)33-16-5-7-17(8-6-16)34-25(36)37)22-23(32-13)21(30-12-31-22)18-10-15(26(27,28)29)4-9-19(18)38-11-14-2-3-14/h4,9-10,12,14,16-17,32,34H,2-3,5-8,11H2,1H3,(H,33,35)(H,36,37)
InChIKeyQENCLONVUUUESU-UHFFFAOYSA-N
XLogP5.05
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid (CID 67955510) is [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid is Cc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(NC(=O)O)CC1.
What is the InChIKey of [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is QENCLONVUUUESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-13-20(24(35)33-16-5-7-17(8-6-16)34-25(36)37)22-23(32-13)21(30-12-31-22)18-10-15(26(27,28)29)4-9-19(18)38-11-14-2-3-14/h4,9-10,12,14,16-17,32,34H,2-3,5-8,11H2,1H3,(H,33,35)(H,36,37).
What are the key properties of [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?
[4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 531.54 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67955510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).