1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione

C26H22F3N7O2 — CID 11996746

IUPAC1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(C(F)(F)F)cc5)cn4)nc3)nc21
InChIInChI=1S/C26H22F3N7O2/c1-2-11-34-23-21(24(37)36(25(34)38)19-8-9-19)32-22(33-23)16-5-10-20(30-12-16)35-14-17(13-31-35)15-3-6-18(7-4-15)26(27,28)29/h3-7,10,12-14,19H,2,8-9,11H2,1H3,(H,32,33)
InChIKeyOZRGIKIIAJUKEZ-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.56
Rot. Bonds6

About 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione

1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione (PubChem CID 11996746) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione
PubChem CID11996746
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(C(F)(F)F)cc5)cn4)nc3)nc21
InChIInChI=1S/C26H22F3N7O2/c1-2-11-34-23-21(24(37)36(25(34)38)19-8-9-19)32-22(33-23)16-5-10-20(30-12-16)35-14-17(13-31-35)15-3-6-18(7-4-15)26(27,28)29/h3-7,10,12-14,19H,2,8-9,11H2,1H3,(H,32,33)
InChIKeyOZRGIKIIAJUKEZ-UHFFFAOYSA-N
XLogP4.56
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione?
The IUPAC name of 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione (CID 11996746) is 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(-n4cc(-c5ccc(C(F)(F)F)cc5)cn4)nc3)nc21.
What is the InChIKey of 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione?
The InChIKey is OZRGIKIIAJUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-2-11-34-23-21(24(37)36(25(34)38)19-8-9-19)32-22(33-23)16-5-10-20(30-12-16)35-14-17(13-31-35)15-3-6-18(7-4-15)26(27,28)29/h3-7,10,12-14,19H,2,8-9,11H2,1H3,(H,32,33).
What are the key properties of 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione?
1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione has a molecular weight of 521.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-propyl-8-[6-[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-3-pyridinyl]-7H-purine-2,6-dione is sourced from PubChem (CID 11996746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).