N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C30H40N8O6S — CID 134215512

IUPACN-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCN(C(=O)COCCOCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C30H40N8O6S/c1-21-18-26(36-35-21)32-25-19-27(34-30(33-25)45-24-6-4-23(5-7-24)31-29(41)22-2-3-22)37-8-10-38(11-9-37)28(40)20-44-17-16-43-15-14-42-13-12-39/h4-7,18-19,22,39H,2-3,8-17,20H2,1H3,(H,31,41)(H2,32,33,34,35,36)
InChIKeyOCZYQSBWEKEXGN-UHFFFAOYSA-N
MW640.77 g/mol
LogP2.44
Rot. Bonds17

About N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 134215512) has the molecular formula C30H40N8O6S and a molecular weight of 640.77 g/mol. Its IUPAC name is N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID134215512
Molecular FormulaC30H40N8O6S
Molecular Weight640.77 g/mol
Exact Mass640.28
IUPAC NameN-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCN(C(=O)COCCOCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C30H40N8O6S/c1-21-18-26(36-35-21)32-25-19-27(34-30(33-25)45-24-6-4-23(5-7-24)31-29(41)22-2-3-22)37-8-10-38(11-9-37)28(40)20-44-17-16-43-15-14-42-13-12-39/h4-7,18-19,22,39H,2-3,8-17,20H2,1H3,(H,31,41)(H2,32,33,34,35,36)
InChIKeyOCZYQSBWEKEXGN-UHFFFAOYSA-N
XLogP2.44
TPSA167.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 134215512) is N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(N3CCN(C(=O)COCCOCCOCCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is OCZYQSBWEKEXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O6S/c1-21-18-26(36-35-21)32-25-19-27(34-30(33-25)45-24-6-4-23(5-7-24)31-29(41)22-2-3-22)37-8-10-38(11-9-37)28(40)20-44-17-16-43-15-14-42-13-12-39/h4-7,18-19,22,39H,2-3,8-17,20H2,1H3,(H,31,41)(H2,32,33,34,35,36).
What are the key properties of N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 640.77 g/mol, XLogP of 2.44, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 134215512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).