(3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one

C20H26N6O2 — CID 155272429

IUPAC(3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one
SMILESCC[C@H](Cn1ccc2cnc(Nc3cnn([C@H]4CCOC4=O)c3)nc21)C(C)C
InChIInChI=1S/C20H26N6O2/c1-4-14(13(2)3)11-25-7-5-15-9-21-20(24-18(15)25)23-16-10-22-26(12-16)17-6-8-28-19(17)27/h5,7,9-10,12-14,17H,4,6,8,11H2,1-3H3,(H,21,23,24)/t14-,17+/m1/s1
InChIKeyBEBPBEXFQRXPLZ-PBHICJAKSA-N
MW382.47 g/mol
LogP3.54
Rot. Bonds7

About (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one

(3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one (PubChem CID 155272429) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one
PubChem CID155272429
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one
SMILESCC[C@H](Cn1ccc2cnc(Nc3cnn([C@H]4CCOC4=O)c3)nc21)C(C)C
InChIInChI=1S/C20H26N6O2/c1-4-14(13(2)3)11-25-7-5-15-9-21-20(24-18(15)25)23-16-10-22-26(12-16)17-6-8-28-19(17)27/h5,7,9-10,12-14,17H,4,6,8,11H2,1-3H3,(H,21,23,24)/t14-,17+/m1/s1
InChIKeyBEBPBEXFQRXPLZ-PBHICJAKSA-N
XLogP3.54
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one?
The IUPAC name of (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one (CID 155272429) is (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one?
The canonical SMILES for (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one is CC[C@H](Cn1ccc2cnc(Nc3cnn([C@H]4CCOC4=O)c3)nc21)C(C)C.
What is the InChIKey of (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one?
The InChIKey is BEBPBEXFQRXPLZ-PBHICJAKSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-4-14(13(2)3)11-25-7-5-15-9-21-20(24-18(15)25)23-16-10-22-26(12-16)17-6-8-28-19(17)27/h5,7,9-10,12-14,17H,4,6,8,11H2,1-3H3,(H,21,23,24)/t14-,17+/m1/s1.
What are the key properties of (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one?
(3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one has a molecular weight of 382.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]oxolan-2-one is sourced from PubChem (CID 155272429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).