2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

C27H29FN6O3 — CID 90389959

IUPAC2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(NC2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)c(CN3CCCCC3)c2)n1
InChIInChI=1S/C27H29FN6O3/c28-19-5-7-20(8-6-19)37-23-9-4-17(14-18(23)16-34-12-2-1-3-13-34)26-32-22(25(29)35)15-24(33-26)31-21-10-11-30-27(21)36/h4-9,14-15,21H,1-3,10-13,16H2,(H2,29,35)(H,30,36)(H,31,32,33)
InChIKeyGBEBZNWYMKRXMS-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.46
Rot. Bonds8

About 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 90389959) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID90389959
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(NC2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)c(CN3CCCCC3)c2)n1
InChIInChI=1S/C27H29FN6O3/c28-19-5-7-20(8-6-19)37-23-9-4-17(14-18(23)16-34-12-2-1-3-13-34)26-32-22(25(29)35)15-24(33-26)31-21-10-11-30-27(21)36/h4-9,14-15,21H,1-3,10-13,16H2,(H2,29,35)(H,30,36)(H,31,32,33)
InChIKeyGBEBZNWYMKRXMS-UHFFFAOYSA-N
XLogP3.46
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (CID 90389959) is 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is NC(=O)c1cc(NC2CCNC2=O)nc(-c2ccc(Oc3ccc(F)cc3)c(CN3CCCCC3)c2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is GBEBZNWYMKRXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c28-19-5-7-20(8-6-19)37-23-9-4-17(14-18(23)16-34-12-2-1-3-13-34)26-32-22(25(29)35)15-24(33-26)31-21-10-11-30-27(21)36/h4-9,14-15,21H,1-3,10-13,16H2,(H2,29,35)(H,30,36)(H,31,32,33).
What are the key properties of 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 90389959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).