4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C22H27FN8O2 — CID 151230866

IUPAC4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCOc1cccc(F)c1CNc1nc(Nc2cnn(CCN3CCCC3)c2)ncc1C(N)=O
InChIInChI=1S/C22H27FN8O2/c1-33-19-6-4-5-18(23)16(19)12-25-21-17(20(24)32)13-26-22(29-21)28-15-11-27-31(14-15)10-9-30-7-2-3-8-30/h4-6,11,13-14H,2-3,7-10,12H2,1H3,(H2,24,32)(H2,25,26,28,29)
InChIKeyNOGJFBAEELISMJ-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.37
Rot. Bonds10

About 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 151230866) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID151230866
Molecular FormulaC22H27FN8O2
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCOc1cccc(F)c1CNc1nc(Nc2cnn(CCN3CCCC3)c2)ncc1C(N)=O
InChIInChI=1S/C22H27FN8O2/c1-33-19-6-4-5-18(23)16(19)12-25-21-17(20(24)32)13-26-22(29-21)28-15-11-27-31(14-15)10-9-30-7-2-3-8-30/h4-6,11,13-14H,2-3,7-10,12H2,1H3,(H2,24,32)(H2,25,26,28,29)
InChIKeyNOGJFBAEELISMJ-UHFFFAOYSA-N
XLogP2.37
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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4-N-cyclopropyl-5-N-[(7R)-2-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
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4-(azetidine-1-carbonyl)-1-methyl-N-[(7R)-2-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]pyrazole-5-carboxamide
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4-(azetidine-1-carbonyl)-N-[(7R)-2-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414948
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CID 165414976

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 151230866) is 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is COc1cccc(F)c1CNc1nc(Nc2cnn(CCN3CCCC3)c2)ncc1C(N)=O.
What is the InChIKey of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is NOGJFBAEELISMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-33-19-6-4-5-18(23)16(19)12-25-21-17(20(24)32)13-26-22(29-21)28-15-11-27-31(14-15)10-9-30-7-2-3-8-30/h4-6,11,13-14H,2-3,7-10,12H2,1H3,(H2,24,32)(H2,25,26,28,29).
What are the key properties of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 151230866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).