3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide

C24H23ClFN7O — CID 25263884

IUPAC3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4cccc(C(=O)N(C)C)c4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C24H23ClFN7O/c1-13-8-20(19(26)11-17(13)15-6-5-7-16(10-15)23(34)33(3)4)28-24-27-12-18(25)22(30-24)29-21-9-14(2)31-32-21/h5-12H,1-4H3,(H3,27,28,29,30,31,32)
InChIKeyIDBKDKUAYRNKGD-UHFFFAOYSA-N
MW479.95 g/mol
LogP5.47
Rot. Bonds6

About 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide

3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide (PubChem CID 25263884) has the molecular formula C24H23ClFN7O and a molecular weight of 479.95 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide
PubChem CID25263884
Molecular FormulaC24H23ClFN7O
Molecular Weight479.95 g/mol
Exact Mass479.16
IUPAC Name3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4cccc(C(=O)N(C)C)c4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C24H23ClFN7O/c1-13-8-20(19(26)11-17(13)15-6-5-7-16(10-15)23(34)33(3)4)28-24-27-12-18(25)22(30-24)29-21-9-14(2)31-32-21/h5-12H,1-4H3,(H3,27,28,29,30,31,32)
InChIKeyIDBKDKUAYRNKGD-UHFFFAOYSA-N
XLogP5.47
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.95
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide (CID 25263884) is 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide is Cc1cc(Nc2nc(Nc3cc(C)c(-c4cccc(C(=O)N(C)C)c4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide?
The InChIKey is IDBKDKUAYRNKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O/c1-13-8-20(19(26)11-17(13)15-6-5-7-16(10-15)23(34)33(3)4)28-24-27-12-18(25)22(30-24)29-21-9-14(2)31-32-21/h5-12H,1-4H3,(H3,27,28,29,30,31,32).
What are the key properties of 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide?
3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide has a molecular weight of 479.95 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25263884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).