8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

C21H19F6N7O2 — CID 87867869

IUPAC8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H19F6N7O2/c1-3-7-32-17-15(18(35)33(8-4-2)19(32)36)29-16(30-17)11-5-6-14(28-10-11)34-13(21(25,26)27)9-12(31-34)20(22,23)24/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,29,30)
InChIKeyQCTXIEKUUXRMMK-UHFFFAOYSA-N
MW515.42 g/mol
LogP3.99
Rot. Bonds6

About 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione

8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 87867869) has the molecular formula C21H19F6N7O2 and a molecular weight of 515.42 g/mol. Its IUPAC name is 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID87867869
Molecular FormulaC21H19F6N7O2
Molecular Weight515.42 g/mol
Exact Mass515.15
IUPAC Name8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)nc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H19F6N7O2/c1-3-7-32-17-15(18(35)33(8-4-2)19(32)36)29-16(30-17)11-5-6-14(28-10-11)34-13(21(25,26)27)9-12(31-34)20(22,23)24/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,29,30)
InChIKeyQCTXIEKUUXRMMK-UHFFFAOYSA-N
XLogP3.99
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 87867869) is 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)nc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is QCTXIEKUUXRMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N7O2/c1-3-7-32-17-15(18(35)33(8-4-2)19(32)36)29-16(30-17)11-5-6-14(28-10-11)34-13(21(25,26)27)9-12(31-34)20(22,23)24/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,29,30).
What are the key properties of 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 515.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 87867869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).