(S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C32H40ClN7O4S — CID 142485006

IUPAC(S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(Cn2nc(Oc3ccnc(C)c3Cl)c3ncc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N[S@@](=O)C(C)(C)C)nc32)cc1
InChIInChI=1S/C32H40ClN7O4S/c1-20-26(33)24(11-14-34-20)44-30-27-29(40(37-30)18-22-7-9-23(42-6)10-8-22)36-25(17-35-27)39-15-12-32(13-16-39)19-43-21(2)28(32)38-45(41)31(3,4)5/h7-11,14,17,21,28,38H,12-13,15-16,18-19H2,1-6H3/t21-,28+,45-/m0/s1
InChIKeyMEAWDCHVLNYMCI-SWSVDDCHSA-N
MW654.24 g/mol
LogP5.46
Rot. Bonds8

About (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 142485006) has the molecular formula C32H40ClN7O4S and a molecular weight of 654.24 g/mol. Its IUPAC name is (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID142485006
Molecular FormulaC32H40ClN7O4S
Molecular Weight654.24 g/mol
Exact Mass653.26
IUPAC Name(S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(Cn2nc(Oc3ccnc(C)c3Cl)c3ncc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N[S@@](=O)C(C)(C)C)nc32)cc1
InChIInChI=1S/C32H40ClN7O4S/c1-20-26(33)24(11-14-34-20)44-30-27-29(40(37-30)18-22-7-9-23(42-6)10-8-22)36-25(17-35-27)39-15-12-32(13-16-39)19-43-21(2)28(32)38-45(41)31(3,4)5/h7-11,14,17,21,28,38H,12-13,15-16,18-19H2,1-6H3/t21-,28+,45-/m0/s1
InChIKeyMEAWDCHVLNYMCI-SWSVDDCHSA-N
XLogP5.46
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.24
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 142485006) is (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is COc1ccc(Cn2nc(Oc3ccnc(C)c3Cl)c3ncc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N[S@@](=O)C(C)(C)C)nc32)cc1.
What is the InChIKey of (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is MEAWDCHVLNYMCI-SWSVDDCHSA-N. The full InChI is InChI=1S/C32H40ClN7O4S/c1-20-26(33)24(11-14-34-20)44-30-27-29(40(37-30)18-22-7-9-23(42-6)10-8-22)36-25(17-35-27)39-15-12-32(13-16-39)19-43-21(2)28(32)38-45(41)31(3,4)5/h7-11,14,17,21,28,38H,12-13,15-16,18-19H2,1-6H3/t21-,28+,45-/m0/s1.
What are the key properties of (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 654.24 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3S,4S)-8-[3-[(3-chloro-2-methyl-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 142485006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).