(3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine

C26H31ClN6OS — CID 162649111

IUPAC(3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCC(c3cnc4nc(Sc5ccnc(N6CCCC6)c5Cl)ccc4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H31ClN6OS/c1-16-23(28)26(15-34-16)9-6-17(7-10-26)19-14-30-24-18(31-19)4-5-21(32-24)35-20-8-11-29-25(22(20)27)33-12-2-3-13-33/h4-5,8,11,14,16-17,23H,2-3,6-7,9-10,12-13,15,28H2,1H3/t16-,17?,23+,26?/m0/s1
InChIKeyGPXXQOPZQAAQMF-KSTQFJLCSA-N
MW511.10 g/mol
LogP5.21
Rot. Bonds4

About (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine

(3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine (PubChem CID 162649111) has the molecular formula C26H31ClN6OS and a molecular weight of 511.10 g/mol. Its IUPAC name is (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine
PubChem CID162649111
Molecular FormulaC26H31ClN6OS
Molecular Weight511.10 g/mol
Exact Mass510.20
IUPAC Name(3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCC(c3cnc4nc(Sc5ccnc(N6CCCC6)c5Cl)ccc4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H31ClN6OS/c1-16-23(28)26(15-34-16)9-6-17(7-10-26)19-14-30-24-18(31-19)4-5-21(32-24)35-20-8-11-29-25(22(20)27)33-12-2-3-13-33/h4-5,8,11,14,16-17,23H,2-3,6-7,9-10,12-13,15,28H2,1H3/t16-,17?,23+,26?/m0/s1
InChIKeyGPXXQOPZQAAQMF-KSTQFJLCSA-N
XLogP5.21
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.10
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine (CID 162649111) is (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCC(c3cnc4nc(Sc5ccnc(N6CCCC6)c5Cl)ccc4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine?
The InChIKey is GPXXQOPZQAAQMF-KSTQFJLCSA-N. The full InChI is InChI=1S/C26H31ClN6OS/c1-16-23(28)26(15-34-16)9-6-17(7-10-26)19-14-30-24-18(31-19)4-5-21(32-24)35-20-8-11-29-25(22(20)27)33-12-2-3-13-33/h4-5,8,11,14,16-17,23H,2-3,6-7,9-10,12-13,15,28H2,1H3/t16-,17?,23+,26?/m0/s1.
What are the key properties of (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine?
(3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine has a molecular weight of 511.10 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[6-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxaspiro[4.5]decan-4-amine is sourced from PubChem (CID 162649111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).