5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H15F3N8 — CID 134518718

IUPAC5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cnc(C(F)F)nc1)cn2Cc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C21H15F3N8/c22-15-3-1-2-4-16(15)32-9-12(5-30-32)8-31-10-14(17-19(25)28-11-29-21(17)31)13-6-26-20(18(23)24)27-7-13/h1-7,9-11,18H,8H2,(H2,25,28,29)
InChIKeyWFQXUBCTXVDLCU-UHFFFAOYSA-N
MW436.40 g/mol
LogP3.78
Rot. Bonds5

About 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518718) has the molecular formula C21H15F3N8 and a molecular weight of 436.40 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518718
Molecular FormulaC21H15F3N8
Molecular Weight436.40 g/mol
Exact Mass436.14
IUPAC Name5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cnc(C(F)F)nc1)cn2Cc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C21H15F3N8/c22-15-3-1-2-4-16(15)32-9-12(5-30-32)8-31-10-14(17-19(25)28-11-29-21(17)31)13-6-26-20(18(23)24)27-7-13/h1-7,9-11,18H,8H2,(H2,25,28,29)
InChIKeyWFQXUBCTXVDLCU-UHFFFAOYSA-N
XLogP3.78
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134518718) is 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cnc(C(F)F)nc1)cn2Cc1cnn(-c2ccccc2F)c1.
What is the InChIKey of 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WFQXUBCTXVDLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8/c22-15-3-1-2-4-16(15)32-9-12(5-30-32)8-31-10-14(17-19(25)28-11-29-21(17)31)13-6-26-20(18(23)24)27-7-13/h1-7,9-11,18H,8H2,(H2,25,28,29).
What are the key properties of 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 436.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).