S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine

C18H21N7S — CID 176670683

IUPACS-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine
SMILESNSc1cccc(-c2ccc3c(N)nc(NC4CCNCC4)nc3n2)c1
InChIInChI=1S/C18H21N7S/c19-16-14-4-5-15(11-2-1-3-13(10-11)26-20)23-17(14)25-18(24-16)22-12-6-8-21-9-7-12/h1-5,10,12,21H,6-9,20H2,(H3,19,22,23,24,25)
InChIKeyLGPREEHTVLMWPZ-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.40
Rot. Bonds4

About S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine

S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine (PubChem CID 176670683) has the molecular formula C18H21N7S and a molecular weight of 367.48 g/mol. Its IUPAC name is S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine
PubChem CID176670683
Molecular FormulaC18H21N7S
Molecular Weight367.48 g/mol
Exact Mass367.16
IUPAC NameS-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine
SMILESNSc1cccc(-c2ccc3c(N)nc(NC4CCNCC4)nc3n2)c1
InChIInChI=1S/C18H21N7S/c19-16-14-4-5-15(11-2-1-3-13(10-11)26-20)23-17(14)25-18(24-16)22-12-6-8-21-9-7-12/h1-5,10,12,21H,6-9,20H2,(H3,19,22,23,24,25)
InChIKeyLGPREEHTVLMWPZ-UHFFFAOYSA-N
XLogP2.40
TPSA114.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine?
The IUPAC name of S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine (CID 176670683) is S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine is NSc1cccc(-c2ccc3c(N)nc(NC4CCNCC4)nc3n2)c1.
What is the InChIKey of S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine?
The InChIKey is LGPREEHTVLMWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7S/c19-16-14-4-5-15(11-2-1-3-13(10-11)26-20)23-17(14)25-18(24-16)22-12-6-8-21-9-7-12/h1-5,10,12,21H,6-9,20H2,(H3,19,22,23,24,25).
What are the key properties of S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine?
S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine has a molecular weight of 367.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-amino-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 176670683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).