(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

C31H43N5O6 — CID 176593845

IUPAC(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESC[C@H](Oc1nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C31H43N5O6/c1-20(23-10-8-15-35(23)2)42-29-22-19-32-36(24-11-3-6-16-39-24)28(22)33-27(34-29)25(37)21-9-7-13-30(26(21)38)12-4-5-14-31(30)40-17-18-41-31/h19-21,23-24H,3-18H2,1-2H3/t20-,21?,23-,24?,30-/m0/s1
InChIKeyLIDOWVDMRSARBH-CGHFFXCXSA-N
MW581.71 g/mol
LogP4.24
Rot. Bonds6

About (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (PubChem CID 176593845) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.

Molecular Properties

Compound Name(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
PubChem CID176593845
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Name(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESC[C@H](Oc1nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C31H43N5O6/c1-20(23-10-8-15-35(23)2)42-29-22-19-32-36(24-11-3-6-16-39-24)28(22)33-27(34-29)25(37)21-9-7-13-30(26(21)38)12-4-5-14-31(30)40-17-18-41-31/h19-21,23-24H,3-18H2,1-2H3/t20-,21?,23-,24?,30-/m0/s1
InChIKeyLIDOWVDMRSARBH-CGHFFXCXSA-N
XLogP4.24
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one with MolForge

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Related Compounds

(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850676
(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850900
tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 168910953
(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168910712
tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 168909567
CID 172612642
CID 172612642
CID 176593858
CID 176593858
CID 176593898
CID 176593898
2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one
CID 172612587
2-[(2Z)-2-[amino-[(1R)-2-oxocyclohexyl]methylidene]pentanoyl]-7,9-dimethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]purin-8-one
CID 172612744
(7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol
CID 170029432
(6S)-6-methyl-4-[10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-1,4-oxazepan-6-ol
CID 171568130

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The IUPAC name of (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (CID 176593845) is (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.
What is the SMILES notation for (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The canonical SMILES for (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is C[C@H](Oc1nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C.
What is the InChIKey of (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The InChIKey is LIDOWVDMRSARBH-CGHFFXCXSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-20(23-10-8-15-35(23)2)42-29-22-19-32-36(24-11-3-6-16-39-24)28(22)33-27(34-29)25(37)21-9-7-13-30(26(21)38)12-4-5-14-31(30)40-17-18-41-31/h19-21,23-24H,3-18H2,1-2H3/t20-,21?,23-,24?,30-/m0/s1.
What are the key properties of (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one has a molecular weight of 581.71 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is sourced from PubChem (CID 176593845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).