4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine

C21H23N7OS — CID 172624464

IUPAC4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCSc1cccnc1Nc1cc(Nc2ccc(CN3CC4(COC4)C3)cn2)ncn1
InChIInChI=1S/C21H23N7OS/c1-30-16-3-2-6-22-20(16)27-19-7-18(24-14-25-19)26-17-5-4-15(8-23-17)9-28-10-21(11-28)12-29-13-21/h2-8,14H,9-13H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyJBWWOZLPZGSRPL-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.31
Rot. Bonds7

About 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine

4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 172624464) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine
PubChem CID172624464
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCSc1cccnc1Nc1cc(Nc2ccc(CN3CC4(COC4)C3)cn2)ncn1
InChIInChI=1S/C21H23N7OS/c1-30-16-3-2-6-22-20(16)27-19-7-18(24-14-25-19)26-17-5-4-15(8-23-17)9-28-10-21(11-28)12-29-13-21/h2-8,14H,9-13H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyJBWWOZLPZGSRPL-UHFFFAOYSA-N
XLogP3.31
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine (CID 172624464) is 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine is CSc1cccnc1Nc1cc(Nc2ccc(CN3CC4(COC4)C3)cn2)ncn1.
What is the InChIKey of 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
The InChIKey is JBWWOZLPZGSRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-30-16-3-2-6-22-20(16)27-19-7-18(24-14-25-19)26-17-5-4-15(8-23-17)9-28-10-21(11-28)12-29-13-21/h2-8,14H,9-13H2,1H3,(H2,22,23,24,25,26,27).
What are the key properties of 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine?
4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 421.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylsulfanyl-2-pyridinyl)-6-N-[5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 172624464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).