N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C22H26N8OS — CID 10095309

IUPACN-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCC1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CCN1
InChIInChI=1S/C22H26N8OS/c1-14-13-30(11-10-23-14)20-12-19(26-18-8-9-24-29-18)27-22(28-20)32-17-6-4-16(5-7-17)25-21(31)15-2-3-15/h4-9,12,14-15,23H,2-3,10-11,13H2,1H3,(H,25,31)(H2,24,26,27,28,29)
InChIKeyDCIGHZMXBDDGAN-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.24
Rot. Bonds7

About N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10095309) has the molecular formula C22H26N8OS and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10095309
Molecular FormulaC22H26N8OS
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC NameN-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCC1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CCN1
InChIInChI=1S/C22H26N8OS/c1-14-13-30(11-10-23-14)20-12-19(26-18-8-9-24-29-18)27-22(28-20)32-17-6-4-16(5-7-17)25-21(31)15-2-3-15/h4-9,12,14-15,23H,2-3,10-11,13H2,1H3,(H,25,31)(H2,24,26,27,28,29)
InChIKeyDCIGHZMXBDDGAN-UHFFFAOYSA-N
XLogP3.24
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 10480447
1-cyclopropyl-2-[4-[4-piperazin-1-yl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 158029282
methane;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 161231504
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1-cyclopropyl-2-[4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 147851159
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N-[4-[4-(4-butanoylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 126705756
1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 158115388
(2S)-2-hydroxypropanoic acid;N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 171360753
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 24747174
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CID 126705887
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropanecarboxamide
CID 15079946

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10095309) is N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is CC1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CCN1.
What is the InChIKey of N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is DCIGHZMXBDDGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8OS/c1-14-13-30(11-10-23-14)20-12-19(26-18-8-9-24-29-18)27-22(28-20)32-17-6-4-16(5-7-17)25-21(31)15-2-3-15/h4-9,12,14-15,23H,2-3,10-11,13H2,1H3,(H,25,31)(H2,24,26,27,28,29).
What are the key properties of N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 450.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10095309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).