N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide

C34H41N9O2 — CID 122190501

IUPACN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide
SMILESCN1CCN(C(=O)CCCCCC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)C(c2ccccc2)C1
InChIInChI=1S/C34H41N9O2/c1-42-19-20-43(29(23-42)25-9-4-2-5-10-25)33(45)14-7-3-6-13-32(44)36-26-11-8-12-27(21-26)37-34-35-18-17-30(39-34)38-31-22-28(40-41-31)24-15-16-24/h2,4-5,8-12,17-18,21-22,24,29H,3,6-7,13-16,19-20,23H2,1H3,(H,36,44)(H3,35,37,38,39,40,41)
InChIKeyIIUNRDLMIHCWET-UHFFFAOYSA-N
MW607.76 g/mol
LogP5.97
Rot. Bonds13

About N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide (PubChem CID 122190501) has the molecular formula C34H41N9O2 and a molecular weight of 607.76 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide.

Molecular Properties

Compound NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide
PubChem CID122190501
Molecular FormulaC34H41N9O2
Molecular Weight607.76 g/mol
Exact Mass607.34
IUPAC NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide
SMILESCN1CCN(C(=O)CCCCCC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)C(c2ccccc2)C1
InChIInChI=1S/C34H41N9O2/c1-42-19-20-43(29(23-42)25-9-4-2-5-10-25)33(45)14-7-3-6-13-32(44)36-26-11-8-12-27(21-26)37-34-35-18-17-30(39-34)38-31-22-28(40-41-31)24-15-16-24/h2,4-5,8-12,17-18,21-22,24,29H,3,6-7,13-16,19-20,23H2,1H3,(H,36,44)(H3,35,37,38,39,40,41)
InChIKeyIIUNRDLMIHCWET-UHFFFAOYSA-N
XLogP5.97
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide?
The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide (CID 122190501) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide.
What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide?
The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide is CN1CCN(C(=O)CCCCCC(=O)Nc2cccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)c2)C(c2ccccc2)C1.
What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide?
The InChIKey is IIUNRDLMIHCWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O2/c1-42-19-20-43(29(23-42)25-9-4-2-5-10-25)33(45)14-7-3-6-13-32(44)36-26-11-8-12-27(21-26)37-34-35-18-17-30(39-34)38-31-22-28(40-41-31)24-15-16-24/h2,4-5,8-12,17-18,21-22,24,29H,3,6-7,13-16,19-20,23H2,1H3,(H,36,44)(H3,35,37,38,39,40,41).
What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide?
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide has a molecular weight of 607.76 g/mol, XLogP of 5.97, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-(4-methyl-2-phenylpiperazin-1-yl)-7-oxoheptanamide is sourced from PubChem (CID 122190501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).