(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C17H22ClN7OS — CID 118247759

IUPAC(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)COC[C@@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C17H22ClN7OS/c18-13-10(1-4-22-14(13)20)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)19/h1,4,7,11H,2-3,5-6,8-9,19H2,(H2,20,22)(H2,21,24)/t11-/m0/s1
InChIKeyOMJHHTRDBKAMSN-NSHDSACASA-N
MW407.93 g/mol
LogP1.78
Rot. Bonds3

About (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247759) has the molecular formula C17H22ClN7OS and a molecular weight of 407.93 g/mol. Its IUPAC name is (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID118247759
Molecular FormulaC17H22ClN7OS
Molecular Weight407.93 g/mol
Exact Mass407.13
IUPAC Name(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CC2)COC[C@@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C17H22ClN7OS/c18-13-10(1-4-22-14(13)20)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)19/h1,4,7,11H,2-3,5-6,8-9,19H2,(H2,20,22)(H2,21,24)/t11-/m0/s1
InChIKeyOMJHHTRDBKAMSN-NSHDSACASA-N
XLogP1.78
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 118247759) is (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CC2)COC[C@@H]3N)cnc1Sc1ccnc(N)c1Cl.
What is the InChIKey of (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is OMJHHTRDBKAMSN-NSHDSACASA-N. The full InChI is InChI=1S/C17H22ClN7OS/c18-13-10(1-4-22-14(13)20)27-16-15(21)24-12(7-23-16)25-5-2-17(3-6-25)9-26-8-11(17)19/h1,4,7,11H,2-3,5-6,8-9,19H2,(H2,20,22)(H2,21,24)/t11-/m0/s1.
What are the key properties of (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 407.93 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).