N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C23H28N8OS — CID 10367188

IUPACN-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESC[C@@H]1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C[C@H](C)N1
InChIInChI=1S/C23H28N8OS/c1-14-12-31(13-15(2)25-14)21-11-20(27-19-9-10-24-30-19)28-23(29-21)33-18-7-5-17(6-8-18)26-22(32)16-3-4-16/h5-11,14-16,25H,3-4,12-13H2,1-2H3,(H,26,32)(H2,24,27,28,29,30)/t14-,15+
InChIKeyOQXKGDYDYPRMNP-GASCZTMLSA-N
MW464.60 g/mol
LogP3.63
Rot. Bonds7

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

N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10367188) has the molecular formula C23H28N8OS and a molecular weight of 464.60 g/mol. Its IUPAC name is N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10367188
Molecular FormulaC23H28N8OS
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC NameN-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESC[C@@H]1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C[C@H](C)N1
InChIInChI=1S/C23H28N8OS/c1-14-12-31(13-15(2)25-14)21-11-20(27-19-9-10-24-30-19)28-23(29-21)33-18-7-5-17(6-8-18)26-22(32)16-3-4-16/h5-11,14-16,25H,3-4,12-13H2,1-2H3,(H,26,32)(H2,24,27,28,29,30)/t14-,15+
InChIKeyOQXKGDYDYPRMNP-GASCZTMLSA-N
XLogP3.63
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10367188) is N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is C[C@@H]1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C[C@H](C)N1.
What is the InChIKey of N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is OQXKGDYDYPRMNP-GASCZTMLSA-N. The full InChI is InChI=1S/C23H28N8OS/c1-14-12-31(13-15(2)25-14)21-11-20(27-19-9-10-24-30-19)28-23(29-21)33-18-7-5-17(6-8-18)26-22(32)16-3-4-16/h5-11,14-16,25H,3-4,12-13H2,1-2H3,(H,26,32)(H2,24,27,28,29,30)/t14-,15+.
What are the key properties of N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 464.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10367188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).