(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine

C17H22ClN7S — CID 118247845

IUPAC(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
SMILESNc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C17H22ClN7S/c18-13-10(2-6-22-14(13)20)26-16-15(21)24-12(9-23-16)25-7-4-17(5-8-25)3-1-11(17)19/h2,6,9,11H,1,3-5,7-8,19H2,(H2,20,22)(H2,21,24)/t11-/m0/s1
InChIKeyCRASEKGUQVCUGT-NSHDSACASA-N
MW391.93 g/mol
LogP2.55
Rot. Bonds3

About (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine

(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine (PubChem CID 118247845) has the molecular formula C17H22ClN7S and a molecular weight of 391.93 g/mol. Its IUPAC name is (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine.

Molecular Properties

Compound Name(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
PubChem CID118247845
Molecular FormulaC17H22ClN7S
Molecular Weight391.93 g/mol
Exact Mass391.13
IUPAC Name(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
SMILESNc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C17H22ClN7S/c18-13-10(2-6-22-14(13)20)26-16-15(21)24-12(9-23-16)25-7-4-17(5-8-25)3-1-11(17)19/h2,6,9,11H,1,3-5,7-8,19H2,(H2,20,22)(H2,21,24)/t11-/m0/s1
InChIKeyCRASEKGUQVCUGT-NSHDSACASA-N
XLogP2.55
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
The IUPAC name of (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine (CID 118247845) is (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine.
What is the SMILES notation for (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
The canonical SMILES for (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine is Nc1nc(N2CCC3(CC[C@@H]3N)CC2)cnc1Sc1ccnc(N)c1Cl.
What is the InChIKey of (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
The InChIKey is CRASEKGUQVCUGT-NSHDSACASA-N. The full InChI is InChI=1S/C17H22ClN7S/c18-13-10(2-6-22-14(13)20)26-16-15(21)24-12(9-23-16)25-7-4-17(5-8-25)3-1-11(17)19/h2,6,9,11H,1,3-5,7-8,19H2,(H2,20,22)(H2,21,24)/t11-/m0/s1.
What are the key properties of (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
(3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine has a molecular weight of 391.93 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine is sourced from PubChem (CID 118247845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).