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4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide

C22H22ClN7O2 — CID 170563489

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
SMILESCN(C)Cc1cccc(NC(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3Cl)co2)c1
InChIInChI=1S/C22H22ClN7O2/c1-29(2)12-14-5-4-6-16(9-14)26-21(31)18-10-15(13-32-18)20-17(23)11-24-22(28-20)27-19-7-8-25-30(19)3/h4-11,13H,12H2,1-3H3,(H,26,31)(H,24,27,28)
InChIKeyKSNFYTDQKZFELA-UHFFFAOYSA-N
MW451.92 g/mol
LogP4.18
Rot. Bonds7

About 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide

4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide (PubChem CID 170563489) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
PubChem CID170563489
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
SMILESCN(C)Cc1cccc(NC(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3Cl)co2)c1
InChIInChI=1S/C22H22ClN7O2/c1-29(2)12-14-5-4-6-16(9-14)26-21(31)18-10-15(13-32-18)20-17(23)11-24-22(28-20)27-19-7-8-25-30(19)3/h4-11,13H,12H2,1-3H3,(H,26,31)(H,24,27,28)
InChIKeyKSNFYTDQKZFELA-UHFFFAOYSA-N
XLogP4.18
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide (CID 170563489) is 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide is CN(C)Cc1cccc(NC(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3Cl)co2)c1.
What is the InChIKey of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide?
The InChIKey is KSNFYTDQKZFELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-29(2)12-14-5-4-6-16(9-14)26-21(31)18-10-15(13-32-18)20-17(23)11-24-22(28-20)27-19-7-8-25-30(19)3/h4-11,13H,12H2,1-3H3,(H,26,31)(H,24,27,28).
What are the key properties of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide?
4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide has a molecular weight of 451.92 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 170563489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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