N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide

C21H21N7S — CID 162666844

IUPACN-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide
SMILESS=C(Nc1cccc2ccccc12)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C21H21N7S/c29-21(26-18-7-3-5-14-4-1-2-6-16(14)18)28-10-8-15(9-11-28)25-19-17-12-24-27-20(17)23-13-22-19/h1-7,12-13,15H,8-11H2,(H,26,29)(H2,22,23,24,25,27)
InChIKeyFBJIICAJQAATDQ-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.78
Rot. Bonds3

About N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide

N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide (PubChem CID 162666844) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide
PubChem CID162666844
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC NameN-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide
SMILESS=C(Nc1cccc2ccccc12)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C21H21N7S/c29-21(26-18-7-3-5-14-4-1-2-6-16(14)18)28-10-8-15(9-11-28)25-19-17-12-24-27-20(17)23-13-22-19/h1-7,12-13,15H,8-11H2,(H,26,29)(H2,22,23,24,25,27)
InChIKeyFBJIICAJQAATDQ-UHFFFAOYSA-N
XLogP3.78
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide?
The IUPAC name of N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide (CID 162666844) is N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide.
What is the SMILES notation for N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide?
The canonical SMILES for N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide is S=C(Nc1cccc2ccccc12)N1CCC(Nc2ncnc3[nH]ncc23)CC1.
What is the InChIKey of N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide?
The InChIKey is FBJIICAJQAATDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c29-21(26-18-7-3-5-14-4-1-2-6-16(14)18)28-10-8-15(9-11-28)25-19-17-12-24-27-20(17)23-13-22-19/h1-7,12-13,15H,8-11H2,(H,26,29)(H2,22,23,24,25,27).
What are the key properties of N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide?
N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide has a molecular weight of 403.52 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidine-1-carbothioamide is sourced from PubChem (CID 162666844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).