[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol

C19H24ClIN6O2S — CID 155323383

IUPAC[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](I)[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C19H24ClIN6O2S/c1-10-18(30-12-2-5-24-16(23)13(12)20)26-11(8-28)17(25-10)27-6-3-19(4-7-27)9-29-15(21)14(19)22/h2,5,14-15,28H,3-4,6-9,22H2,1H3,(H2,23,24)/t14-,15-/m1/s1
InChIKeyOJXHTGKGVPICRM-HUUCEWRRSA-N
MW562.87 g/mol
LogP2.76
Rot. Bonds4

About [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol

[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol (PubChem CID 155323383) has the molecular formula C19H24ClIN6O2S and a molecular weight of 562.87 g/mol. Its IUPAC name is [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
PubChem CID155323383
Molecular FormulaC19H24ClIN6O2S
Molecular Weight562.87 g/mol
Exact Mass562.04
IUPAC Name[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](I)[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl
InChIInChI=1S/C19H24ClIN6O2S/c1-10-18(30-12-2-5-24-16(23)13(12)20)26-11(8-28)17(25-10)27-6-3-19(4-7-27)9-29-15(21)14(19)22/h2,5,14-15,28H,3-4,6-9,22H2,1H3,(H2,23,24)/t14-,15-/m1/s1
InChIKeyOJXHTGKGVPICRM-HUUCEWRRSA-N
XLogP2.76
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.87
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol?
The IUPAC name of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol (CID 155323383) is [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol.
What is the SMILES notation for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol?
The canonical SMILES for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol is Cc1nc(N2CCC3(CC2)CO[C@@H](I)[C@H]3N)c(CO)nc1Sc1ccnc(N)c1Cl.
What is the InChIKey of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol?
The InChIKey is OJXHTGKGVPICRM-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H24ClIN6O2S/c1-10-18(30-12-2-5-24-16(23)13(12)20)26-11(8-28)17(25-10)27-6-3-19(4-7-27)9-29-15(21)14(19)22/h2,5,14-15,28H,3-4,6-9,22H2,1H3,(H2,23,24)/t14-,15-/m1/s1.
What are the key properties of [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol?
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol has a molecular weight of 562.87 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 155323383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).