4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H27F3N4O3 — CID 67957467

IUPAC4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C25H27F3N4O3/c1-13-20(24(34)32-16-3-2-4-17(33)10-16)22-23(31-13)21(29-12-30-22)18-9-15(25(26,27)28)7-8-19(18)35-11-14-5-6-14/h7-9,12,14,16-17,31,33H,2-6,10-11H2,1H3,(H,32,34)/t16-,17-/m1/s1
InChIKeyNJKQXRXTJWGMFK-IAGOWNOFSA-N
MW488.51 g/mol
LogP4.77
Rot. Bonds6

About 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957467) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957467
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCC[C@@H](O)C1
InChIInChI=1S/C25H27F3N4O3/c1-13-20(24(34)32-16-3-2-4-17(33)10-16)22-23(31-13)21(29-12-30-22)18-9-15(25(26,27)28)7-8-19(18)35-11-14-5-6-14/h7-9,12,14,16-17,31,33H,2-6,10-11H2,1H3,(H,32,34)/t16-,17-/m1/s1
InChIKeyNJKQXRXTJWGMFK-IAGOWNOFSA-N
XLogP4.77
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957467) is 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCC[C@@H](O)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is NJKQXRXTJWGMFK-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-13-20(24(34)32-16-3-2-4-17(33)10-16)22-23(31-13)21(29-12-30-22)18-9-15(25(26,27)28)7-8-19(18)35-11-14-5-6-14/h7-9,12,14,16-17,31,33H,2-6,10-11H2,1H3,(H,32,34)/t16-,17-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,3R)-3-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).