2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C21H23Cl2N5O3 — CID 139509584

IUPAC2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4[nH]cc(Oc5cccc(Cl)c5Cl)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C21H23Cl2N5O3/c1-11-17(24)21(10-30-11)5-7-28(8-6-21)20-26-18-15(19(29)27-20)14(9-25-18)31-13-4-2-3-12(22)16(13)23/h2-4,9,11,17H,5-8,10,24H2,1H3,(H2,25,26,27,29)/t11-,17+/m0/s1
InChIKeyRYMYPPNNQRPYAH-APPDUMDISA-N
MW464.35 g/mol
LogP3.68
Rot. Bonds3

About 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139509584) has the molecular formula C21H23Cl2N5O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID139509584
Molecular FormulaC21H23Cl2N5O3
Molecular Weight464.35 g/mol
Exact Mass463.12
IUPAC Name2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4[nH]cc(Oc5cccc(Cl)c5Cl)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C21H23Cl2N5O3/c1-11-17(24)21(10-30-11)5-7-28(8-6-21)20-26-18-15(19(29)27-20)14(9-25-18)31-13-4-2-3-12(22)16(13)23/h2-4,9,11,17H,5-8,10,24H2,1H3,(H2,25,26,27,29)/t11-,17+/m0/s1
InChIKeyRYMYPPNNQRPYAH-APPDUMDISA-N
XLogP3.68
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(3S,4S)-8-[8-(2,3-dichlorophenoxy)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146467089
7-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-1H-pteridine-2,4-dione
CID 171473451
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(3-chloro-2-methyl-4-pyridinyl)-3,7-dihydrocyclopenta[d]pyrimidin-4-one
CID 158741477
6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 162369004
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 157300798
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(3-fluorophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523350
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-5-methoxy-2-methylpyrimidin-4-one
CID 155184139
4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one
CID 139509517
(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146482796
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)sulfanyl-5H-pyrimidin-4-one
CID 146047832
4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile
CID 166523434
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307861

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 139509584) is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4[nH]cc(Oc5cccc(Cl)c5Cl)c4c(=O)[nH]3)CC2)[C@@H]1N.
What is the InChIKey of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is RYMYPPNNQRPYAH-APPDUMDISA-N. The full InChI is InChI=1S/C21H23Cl2N5O3/c1-11-17(24)21(10-30-11)5-7-28(8-6-21)20-26-18-15(19(29)27-20)14(9-25-18)31-13-4-2-3-12(22)16(13)23/h2-4,9,11,17H,5-8,10,24H2,1H3,(H2,25,26,27,29)/t11-,17+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 464.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139509584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).