5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine

C23H27N5O2S — CID 145374315

IUPAC5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine
SMILESCC(C)c1nc(O[C@H]2CC2C)c(SCc2ccccc2)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C23H27N5O2S/c1-13(2)20-17(29-18-11-26-23(25)28-21(18)24)10-19(22(27-20)30-16-9-14(16)3)31-12-15-7-5-4-6-8-15/h4-8,10-11,13-14,16H,9,12H2,1-3H3,(H4,24,25,26,28)/t14?,16-/m0/s1
InChIKeyXBCLUHFNEDKWKI-WMCAAGNKSA-N
MW437.57 g/mol
LogP5.03
Rot. Bonds8

About 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine

5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine (PubChem CID 145374315) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine
PubChem CID145374315
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine
SMILESCC(C)c1nc(O[C@H]2CC2C)c(SCc2ccccc2)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C23H27N5O2S/c1-13(2)20-17(29-18-11-26-23(25)28-21(18)24)10-19(22(27-20)30-16-9-14(16)3)31-12-15-7-5-4-6-8-15/h4-8,10-11,13-14,16H,9,12H2,1-3H3,(H4,24,25,26,28)/t14?,16-/m0/s1
InChIKeyXBCLUHFNEDKWKI-WMCAAGNKSA-N
XLogP5.03
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-methyl-1,3-thiazole
CID 71060924
4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-5-[(E)-2-pyridin-3-ylethenyl]pyrimidine
CID 71488707
5-[6-(Azetidin-1-yl)-2-cyclopropylpyrimidin-4-yl]-3-[1-(1,3-thiazol-2-yl)ethoxy]pyridin-2-amine
CID 117688638
1-[5-Benzylsulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea
CID 118715107
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-3-methylsulfanylpyridin-2-one
CID 76073048
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methyl-5-methylsulfanylpyridin-2-one
CID 76073417
5-[6-(Azetidin-1-yl)-2-cyclopropylpyrimidin-4-yl]-3-[1-(4-methyl-1,3-thiazol-2-yl)ethoxy]pyridin-2-amine
CID 117688597
5-[6-(Azetidin-1-yl)-2-cyclopropylpyrimidin-4-yl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethoxy]pyridin-2-amine
CID 117688781
5-(3-methoxypyridin-4-yl)-2-methyl-4-(((1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl)methoxy) pyrimidine
CID 90182138
[7-(Ethylsulfanyl)-5-(2-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.0(3),]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-YL]methanol
CID 16019245
[7-(Ethylsulfanyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
CID 16019279
4-(((1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl)methoxy)-2-methyl-5-(6-(methylsulfinyl)pyridin-3-yl)pyrimidine (R or S)
CID 76283762

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine (CID 145374315) is 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine is CC(C)c1nc(O[C@H]2CC2C)c(SCc2ccccc2)cc1Oc1cnc(N)nc1N.
What is the InChIKey of 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine?
The InChIKey is XBCLUHFNEDKWKI-WMCAAGNKSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-13(2)20-17(29-18-11-26-23(25)28-21(18)24)10-19(22(27-20)30-16-9-14(16)3)31-12-15-7-5-4-6-8-15/h4-8,10-11,13-14,16H,9,12H2,1-3H3,(H4,24,25,26,28)/t14?,16-/m0/s1.
What are the key properties of 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine?
5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine has a molecular weight of 437.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzylsulfanyl-6-[(1S)-2-methylcyclopropyl]oxy-2-propan-2-yl-3-pyridinyl]oxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 145374315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).