[3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol

C22H25ClN6O2S3 — CID 175634943

IUPAC[3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol
SMILESNc1nc(Cl)cc(-c2nn(C(S)(S)S)cc2Cc2ccccc2OCCN2C[C@H]3C[C@@H]2CO3)n1
InChIInChI=1S/C22H25ClN6O2S3/c23-19-9-17(25-21(24)26-19)20-14(10-29(27-20)22(32,33)34)7-13-3-1-2-4-18(13)30-6-5-28-11-16-8-15(28)12-31-16/h1-4,9-10,15-16,32-34H,5-8,11-12H2,(H2,24,25,26)/t15-,16-/m1/s1
InChIKeyOEZRWYHEIUBQSM-HZPDHXFCSA-N
MW537.14 g/mol
LogP3.38
Rot. Bonds8

About [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol

[3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol (PubChem CID 175634943) has the molecular formula C22H25ClN6O2S3 and a molecular weight of 537.14 g/mol. Its IUPAC name is [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol.

Molecular Properties

Compound Name[3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol
PubChem CID175634943
Molecular FormulaC22H25ClN6O2S3
Molecular Weight537.14 g/mol
Exact Mass536.09
IUPAC Name[3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol
SMILESNc1nc(Cl)cc(-c2nn(C(S)(S)S)cc2Cc2ccccc2OCCN2C[C@H]3C[C@@H]2CO3)n1
InChIInChI=1S/C22H25ClN6O2S3/c23-19-9-17(25-21(24)26-19)20-14(10-29(27-20)22(32,33)34)7-13-3-1-2-4-18(13)30-6-5-28-11-16-8-15(28)12-31-16/h1-4,9-10,15-16,32-34H,5-8,11-12H2,(H2,24,25,26)/t15-,16-/m1/s1
InChIKeyOEZRWYHEIUBQSM-HZPDHXFCSA-N
XLogP3.38
TPSA91.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.14
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol?
The IUPAC name of [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol (CID 175634943) is [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol.
What is the SMILES notation for [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol?
The canonical SMILES for [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol is Nc1nc(Cl)cc(-c2nn(C(S)(S)S)cc2Cc2ccccc2OCCN2C[C@H]3C[C@@H]2CO3)n1.
What is the InChIKey of [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol?
The InChIKey is OEZRWYHEIUBQSM-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H25ClN6O2S3/c23-19-9-17(25-21(24)26-19)20-14(10-29(27-20)22(32,33)34)7-13-3-1-2-4-18(13)30-6-5-28-11-16-8-15(28)12-31-16/h1-4,9-10,15-16,32-34H,5-8,11-12H2,(H2,24,25,26)/t15-,16-/m1/s1.
What are the key properties of [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol?
[3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol has a molecular weight of 537.14 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-chloropyrimidin-4-yl)-4-[[2-[2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]methyl]pyrazol-1-yl]methanetrithiol is sourced from PubChem (CID 175634943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).