2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide

C29H31FN10O — CID 162540425

IUPAC2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(Nc2cc(-c3cnn(CCN(C)C)c3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1
InChIInChI=1S/C29H31FN10O/c1-19-13-27(38-37-19)35-26-16-25(21-17-31-40(18-21)12-11-39(2)3)34-29(36-26)33-23-9-7-20(8-10-23)14-28(41)32-24-6-4-5-22(30)15-24/h4-10,13,15-18H,11-12,14H2,1-3H3,(H,32,41)(H3,33,34,35,36,37,38)
InChIKeyPVCJCKVFTUXUMC-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.74
Rot. Bonds11

About 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide

2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide (PubChem CID 162540425) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
PubChem CID162540425
Molecular FormulaC29H31FN10O
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Name2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
SMILESCc1cc(Nc2cc(-c3cnn(CCN(C)C)c3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1
InChIInChI=1S/C29H31FN10O/c1-19-13-27(38-37-19)35-26-16-25(21-17-31-40(18-21)12-11-39(2)3)34-29(36-26)33-23-9-7-20(8-10-23)14-28(41)32-24-6-4-5-22(30)15-24/h4-10,13,15-18H,11-12,14H2,1-3H3,(H,32,41)(H3,33,34,35,36,37,38)
InChIKeyPVCJCKVFTUXUMC-UHFFFAOYSA-N
XLogP4.74
TPSA128.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide (CID 162540425) is 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide is Cc1cc(Nc2cc(-c3cnn(CCN(C)C)c3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1.
What is the InChIKey of 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is PVCJCKVFTUXUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN10O/c1-19-13-27(38-37-19)35-26-16-25(21-17-31-40(18-21)12-11-39(2)3)34-29(36-26)33-23-9-7-20(8-10-23)14-28(41)32-24-6-4-5-22(30)15-24/h4-10,13,15-18H,11-12,14H2,1-3H3,(H,32,41)(H3,33,34,35,36,37,38).
What are the key properties of 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide?
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 554.63 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 162540425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).