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

C24H23ClFN7O — CID 25263602

IUPAC2-[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(-c4ccccc4C(=O)N(C)C)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C24H23ClFN7O/c1-13-9-20(19(26)11-17(13)15-7-5-6-8-16(15)23(34)33(3)4)28-24-27-12-18(25)22(30-24)29-21-10-14(2)31-32-21/h5-12H,1-4H3,(H3,27,28,29,30,31,32)
InChIKeyHPULLUKDPZIBKT-UHFFFAOYSA-N
MW479.95 g/mol
LogP5.47
Rot. Bonds6

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

2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide (PubChem CID 25263602) has the molecular formula C24H23ClFN7O and a molecular weight of 479.95 g/mol. Its IUPAC name is 2-[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 Name2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide
PubChem CID25263602
Molecular FormulaC24H23ClFN7O
Molecular Weight479.95 g/mol
Exact Mass479.16
IUPAC Name2-[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(-c4ccccc4C(=O)N(C)C)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C24H23ClFN7O/c1-13-9-20(19(26)11-17(13)15-7-5-6-8-16(15)23(34)33(3)4)28-24-27-12-18(25)22(30-24)29-21-10-14(2)31-32-21/h5-12H,1-4H3,(H3,27,28,29,30,31,32)
InChIKeyHPULLUKDPZIBKT-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 2-[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 2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide (CID 25263602) is 2-[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 2-[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 2-[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(-c4ccccc4C(=O)N(C)C)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 2-[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 HPULLUKDPZIBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O/c1-13-9-20(19(26)11-17(13)15-7-5-6-8-16(15)23(34)33(3)4)28-24-27-12-18(25)22(30-24)29-21-10-14(2)31-32-21/h5-12H,1-4H3,(H3,27,28,29,30,31,32).
What are the key properties of 2-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N,N-dimethylbenzamide?
2-[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 2-[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 25263602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).