2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide

C21H23N7O3 — CID 134478488

IUPAC2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide
SMILESCn1cc(COc2ccc(-c3nc(NCC4CCNC4=O)cc(C(N)=O)n3)cc2)cn1
InChIInChI=1S/C21H23N7O3/c1-28-11-13(9-25-28)12-31-16-4-2-14(3-5-16)20-26-17(19(22)29)8-18(27-20)24-10-15-6-7-23-21(15)30/h2-5,8-9,11,15H,6-7,10,12H2,1H3,(H2,22,29)(H,23,30)(H,24,26,27)
InChIKeyGYNUBWQRDLRQLW-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.10
Rot. Bonds8

About 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide

2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide (PubChem CID 134478488) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide
PubChem CID134478488
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide
SMILESCn1cc(COc2ccc(-c3nc(NCC4CCNC4=O)cc(C(N)=O)n3)cc2)cn1
InChIInChI=1S/C21H23N7O3/c1-28-11-13(9-25-28)12-31-16-4-2-14(3-5-16)20-26-17(19(22)29)8-18(27-20)24-10-15-6-7-23-21(15)30/h2-5,8-9,11,15H,6-7,10,12H2,1H3,(H2,22,29)(H,23,30)(H,24,26,27)
InChIKeyGYNUBWQRDLRQLW-UHFFFAOYSA-N
XLogP1.10
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide (CID 134478488) is 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide is Cn1cc(COc2ccc(-c3nc(NCC4CCNC4=O)cc(C(N)=O)n3)cc2)cn1.
What is the InChIKey of 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is GYNUBWQRDLRQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-28-11-13(9-25-28)12-31-16-4-2-14(3-5-16)20-26-17(19(22)29)8-18(27-20)24-10-15-6-7-23-21(15)30/h2-5,8-9,11,15H,6-7,10,12H2,1H3,(H2,22,29)(H,23,30)(H,24,26,27).
What are the key properties of 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide?
2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 134478488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).