(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol

C18H24N6O2 — CID 86305337

IUPAC(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1nonc1Cn1ccc2c(N3CC[C@H](O)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C18H24N6O2/c1-11-14(22-26-21-11)10-24-8-6-13-15(23-7-5-12(25)9-23)19-17(18(2,3)4)20-16(13)24/h6,8,12,25H,5,7,9-10H2,1-4H3/t12-/m0/s1
InChIKeyMICGLPQJIOSOEA-LBPRGKRZSA-N
MW356.43 g/mol
LogP2.04
Rot. Bonds3

About (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 86305337) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID86305337
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1nonc1Cn1ccc2c(N3CC[C@H](O)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C18H24N6O2/c1-11-14(22-26-21-11)10-24-8-6-13-15(23-7-5-12(25)9-23)19-17(18(2,3)4)20-16(13)24/h6,8,12,25H,5,7,9-10H2,1-4H3/t12-/m0/s1
InChIKeyMICGLPQJIOSOEA-LBPRGKRZSA-N
XLogP2.04
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol (CID 86305337) is (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol is Cc1nonc1Cn1ccc2c(N3CC[C@H](O)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is MICGLPQJIOSOEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-11-14(22-26-21-11)10-24-8-6-13-15(23-7-5-12(25)9-23)19-17(18(2,3)4)20-16(13)24/h6,8,12,25H,5,7,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 356.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 86305337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).