(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H26ClN7OS — CID 166885567

IUPAC(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC=Cc1nc(Sc2ccnc(N)c2Cl)c(N)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N
InChIInChI=1S/C20H26ClN7OS/c1-3-12-18(28-8-5-20(6-9-28)10-29-11(2)15(20)22)27-17(24)19(26-12)30-13-4-7-25-16(23)14(13)21/h3-4,7,11,15H,1,5-6,8-10,22H2,2H3,(H2,23,25)(H2,24,27)/t11-,15+/m0/s1
InChIKeyQITFWKFCHKVPPB-XHDPSFHLSA-N
MW448.00 g/mol
LogP2.82
Rot. Bonds4

About (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 166885567) has the molecular formula C20H26ClN7OS and a molecular weight of 448.00 g/mol. Its IUPAC name is (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID166885567
Molecular FormulaC20H26ClN7OS
Molecular Weight448.00 g/mol
Exact Mass447.16
IUPAC Name(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC=Cc1nc(Sc2ccnc(N)c2Cl)c(N)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N
InChIInChI=1S/C20H26ClN7OS/c1-3-12-18(28-8-5-20(6-9-28)10-29-11(2)15(20)22)27-17(24)19(26-12)30-13-4-7-25-16(23)14(13)21/h3-4,7,11,15H,1,5-6,8-10,22H2,2H3,(H2,23,25)(H2,24,27)/t11-,15+/m0/s1
InChIKeyQITFWKFCHKVPPB-XHDPSFHLSA-N
XLogP2.82
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.00
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 166885567) is (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C=Cc1nc(Sc2ccnc(N)c2Cl)c(N)nc1N1CCC2(CC1)CO[C@@H](C)[C@H]2N.
What is the InChIKey of (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is QITFWKFCHKVPPB-XHDPSFHLSA-N. The full InChI is InChI=1S/C20H26ClN7OS/c1-3-12-18(28-8-5-20(6-9-28)10-29-11(2)15(20)22)27-17(24)19(26-12)30-13-4-7-25-16(23)14(13)21/h3-4,7,11,15H,1,5-6,8-10,22H2,2H3,(H2,23,25)(H2,24,27)/t11-,15+/m0/s1.
What are the key properties of (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 448.00 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 166885567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).