2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C19H22F3N7O — CID 155598653

IUPAC2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(NCCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C19H22F3N7O/c20-19(21,22)6-8-24-12-1-3-13(4-2-12)26-17(30)16-15-14(5-7-25-15)27-18(28-16)29-10-9-23-11-29/h5,7,9-13,24-25H,1-4,6,8H2,(H,26,30)
InChIKeySZVBDVGKQHVHOF-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.73
Rot. Bonds6

About 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 155598653) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID155598653
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C(NC1CCC(NCCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12
InChIInChI=1S/C19H22F3N7O/c20-19(21,22)6-8-24-12-1-3-13(4-2-12)26-17(30)16-15-14(5-7-25-15)27-18(28-16)29-10-9-23-11-29/h5,7,9-13,24-25H,1-4,6,8H2,(H,26,30)
InChIKeySZVBDVGKQHVHOF-UHFFFAOYSA-N
XLogP2.73
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 155598653) is 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C(NC1CCC(NCCC(F)(F)F)CC1)c1nc(-n2ccnc2)nc2cc[nH]c12.
What is the InChIKey of 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is SZVBDVGKQHVHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c20-19(21,22)6-8-24-12-1-3-13(4-2-12)26-17(30)16-15-14(5-7-25-15)27-18(28-16)29-10-9-23-11-29/h5,7,9-13,24-25H,1-4,6,8H2,(H,26,30).
What are the key properties of 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[4-(3,3,3-trifluoropropylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 155598653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).