N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide

C21H20ClN7OS — CID 59298985

IUPACN-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2cc3nc(CCl)cn3c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C21H20ClN7OS/c1-12(30)23-14-4-6-16(7-5-14)31-20-9-19-24-15(10-22)11-29(19)21(26-20)25-18-8-17(27-28-18)13-2-3-13/h4-9,11,13H,2-3,10H2,1H3,(H,23,30)(H2,25,26,27,28)
InChIKeyWMTCZKBTNWJBAM-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.92
Rot. Bonds7

About N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide

N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide (PubChem CID 59298985) has the molecular formula C21H20ClN7OS and a molecular weight of 453.96 g/mol. Its IUPAC name is N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide
PubChem CID59298985
Molecular FormulaC21H20ClN7OS
Molecular Weight453.96 g/mol
Exact Mass453.11
IUPAC NameN-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2cc3nc(CCl)cn3c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C21H20ClN7OS/c1-12(30)23-14-4-6-16(7-5-14)31-20-9-19-24-15(10-22)11-29(19)21(26-20)25-18-8-17(27-28-18)13-2-3-13/h4-9,11,13H,2-3,10H2,1H3,(H,23,30)(H2,25,26,27,28)
InChIKeyWMTCZKBTNWJBAM-UHFFFAOYSA-N
XLogP4.92
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide (CID 59298985) is N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2cc3nc(CCl)cn3c(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide?
The InChIKey is WMTCZKBTNWJBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7OS/c1-12(30)23-14-4-6-16(7-5-14)31-20-9-19-24-15(10-22)11-29(19)21(26-20)25-18-8-17(27-28-18)13-2-3-13/h4-9,11,13H,2-3,10H2,1H3,(H,23,30)(H2,25,26,27,28).
What are the key properties of N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide?
N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide has a molecular weight of 453.96 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(chloromethyl)-5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 59298985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).