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

C31H39N9O — CID 166629894

IUPAC2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)CC1
InChIInChI=1S/C31H39N9O/c1-5-39-14-16-40(17-15-39)29-20-27(34-28-18-22(4)37-38-28)35-31(36-29)33-26-10-6-23(7-11-26)19-30(41)32-25-12-8-24(9-13-25)21(2)3/h6-13,18,20-21H,5,14-17,19H2,1-4H3,(H,32,41)(H3,33,34,35,36,37,38)
InChIKeyNLZMBAXXJQITCR-UHFFFAOYSA-N
MW553.72 g/mol
LogP5.44
Rot. Bonds10

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

2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 166629894) has the molecular formula C31H39N9O and a molecular weight of 553.72 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-propan-2-ylphenyl)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-propan-2-ylphenyl)acetamide
PubChem CID166629894
Molecular FormulaC31H39N9O
Molecular Weight553.72 g/mol
Exact Mass553.33
IUPAC Name2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)CC1
InChIInChI=1S/C31H39N9O/c1-5-39-14-16-40(17-15-39)29-20-27(34-28-18-22(4)37-38-28)35-31(36-29)33-26-10-6-23(7-11-26)19-30(41)32-25-12-8-24(9-13-25)21(2)3/h6-13,18,20-21H,5,14-17,19H2,1-4H3,(H,32,41)(H3,33,34,35,36,37,38)
InChIKeyNLZMBAXXJQITCR-UHFFFAOYSA-N
XLogP5.44
TPSA114.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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-propan-2-ylphenyl)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-propan-2-ylphenyl)acetamide (CID 166629894) is 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)acetamide is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)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-propan-2-ylphenyl)acetamide?
The InChIKey is NLZMBAXXJQITCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O/c1-5-39-14-16-40(17-15-39)29-20-27(34-28-18-22(4)37-38-28)35-31(36-29)33-26-10-6-23(7-11-26)19-30(41)32-25-12-8-24(9-13-25)21(2)3/h6-13,18,20-21H,5,14-17,19H2,1-4H3,(H,32,41)(H3,33,34,35,36,37,38).
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-propan-2-ylphenyl)acetamide?
2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 553.72 g/mol, XLogP of 5.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 166629894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).