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

C30H37N9O2 — CID 166633545

IUPAC2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Nc3ccc(CC(=O)NCc4ccc(OC)cc4)cc3)n2)CC1
InChIInChI=1S/C30H37N9O2/c1-4-38-13-15-39(16-14-38)28-19-26(33-27-17-21(2)36-37-27)34-30(35-28)32-24-9-5-22(6-10-24)18-29(40)31-20-23-7-11-25(41-3)12-8-23/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,31,40)(H3,32,33,34,35,36,37)
InChIKeyJCMKNCJHJMOPJQ-UHFFFAOYSA-N
MW555.69 g/mol
LogP4.00
Rot. Bonds11

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

2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 166633545) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID166633545
Molecular FormulaC30H37N9O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Name2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Nc3ccc(CC(=O)NCc4ccc(OC)cc4)cc3)n2)CC1
InChIInChI=1S/C30H37N9O2/c1-4-38-13-15-39(16-14-38)28-19-26(33-27-17-21(2)36-37-27)34-30(35-28)32-24-9-5-22(6-10-24)18-29(40)31-20-23-7-11-25(41-3)12-8-23/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,31,40)(H3,32,33,34,35,36,37)
InChIKeyJCMKNCJHJMOPJQ-UHFFFAOYSA-N
XLogP4.00
TPSA123.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate
CID 90654763
2-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109168727
1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
CID 58264021
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 166633570
(4-chloro-2,6-difluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
CID 166625871
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 59420752
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methoxybenzamide
CID 11638950
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55819456
N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[4-(2-oxopropyl)piperazin-1-yl]pyrimidin-2-yl]methyl]phenyl]formamide
CID 143622068
4-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 46847417
(2,6-dichloro-5-fluoro-3-pyridinyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
CID 166728116
2-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 154684821

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 166633545) is 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Nc3ccc(CC(=O)NCc4ccc(OC)cc4)cc3)n2)CC1.
What is the InChIKey of 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is JCMKNCJHJMOPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-4-38-13-15-39(16-14-38)28-19-26(33-27-17-21(2)36-37-27)34-30(35-28)32-24-9-5-22(6-10-24)18-29(40)31-20-23-7-11-25(41-3)12-8-23/h5-12,17,19H,4,13-16,18,20H2,1-3H3,(H,31,40)(H3,32,33,34,35,36,37).
What are the key properties of 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 555.69 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 166633545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).