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

C27H30FN9O — CID 163322146

IUPACN-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1
InChIInChI=1S/C27H30FN9O/c1-18-14-24(35-34-18)31-23-17-25(37-12-10-36(2)11-13-37)33-27(32-23)30-21-8-6-19(7-9-21)15-26(38)29-22-5-3-4-20(28)16-22/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,29,38)(H3,30,31,32,33,34,35)
InChIKeyQJOKMKBZEMLHIM-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.07
Rot. Bonds8

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

N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 163322146) has the molecular formula C27H30FN9O and a molecular weight of 515.60 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID163322146
Molecular FormulaC27H30FN9O
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC NameN-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1
InChIInChI=1S/C27H30FN9O/c1-18-14-24(35-34-18)31-23-17-25(37-12-10-36(2)11-13-37)33-27(32-23)30-21-8-6-19(7-9-21)15-26(38)29-22-5-3-4-20(28)16-22/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,29,38)(H3,30,31,32,33,34,35)
InChIKeyQJOKMKBZEMLHIM-UHFFFAOYSA-N
XLogP4.07
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 163322146) is N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is QJOKMKBZEMLHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O/c1-18-14-24(35-34-18)31-23-17-25(37-12-10-36(2)11-13-37)33-27(32-23)30-21-8-6-19(7-9-21)15-26(38)29-22-5-3-4-20(28)16-22/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,29,38)(H3,30,31,32,33,34,35).
What are the key properties of N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 515.60 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 163322146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).