6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one

C21H27ClN6O2S — CID 155002547

IUPAC6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
SMILESCn1c(N2CCC3(CC2)COC[C@H]3N)nc(N)c(Sc2ccnc(C3CC3)c2Cl)c1=O
InChIInChI=1S/C21H27ClN6O2S/c1-27-19(29)17(31-13-4-7-25-16(15(13)22)12-2-3-12)18(24)26-20(27)28-8-5-21(6-9-28)11-30-10-14(21)23/h4,7,12,14H,2-3,5-6,8-11,23-24H2,1H3/t14-/m1/s1
InChIKeyYENURJHODVXFIO-CQSZACIVSA-N
MW463.01 g/mol
LogP2.38
Rot. Bonds4

About 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one

6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one (PubChem CID 155002547) has the molecular formula C21H27ClN6O2S and a molecular weight of 463.01 g/mol. Its IUPAC name is 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
PubChem CID155002547
Molecular FormulaC21H27ClN6O2S
Molecular Weight463.01 g/mol
Exact Mass462.16
IUPAC Name6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
SMILESCn1c(N2CCC3(CC2)COC[C@H]3N)nc(N)c(Sc2ccnc(C3CC3)c2Cl)c1=O
InChIInChI=1S/C21H27ClN6O2S/c1-27-19(29)17(31-13-4-7-25-16(15(13)22)12-2-3-12)18(24)26-20(27)28-8-5-21(6-9-28)11-30-10-14(21)23/h4,7,12,14H,2-3,5-6,8-11,23-24H2,1H3/t14-/m1/s1
InChIKeyYENURJHODVXFIO-CQSZACIVSA-N
XLogP2.38
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one (CID 155002547) is 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one is Cn1c(N2CCC3(CC2)COC[C@H]3N)nc(N)c(Sc2ccnc(C3CC3)c2Cl)c1=O.
What is the InChIKey of 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?
The InChIKey is YENURJHODVXFIO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27ClN6O2S/c1-27-19(29)17(31-13-4-7-25-16(15(13)22)12-2-3-12)18(24)26-20(27)28-8-5-21(6-9-28)11-30-10-14(21)23/h4,7,12,14H,2-3,5-6,8-11,23-24H2,1H3/t14-/m1/s1.
What are the key properties of 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one?
6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one has a molecular weight of 463.01 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 155002547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).