(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol

C25H25FN6O — CID 170004519

IUPAC(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
SMILESCC[C@@]1(O)CCc2ccc(-n3cc(F)c4cnc(Nc5ccc6c(c5)CCNC6)nc43)nc21
InChIInChI=1S/C25H25FN6O/c1-2-25(33)9-7-15-4-6-21(30-22(15)25)32-14-20(26)19-13-28-24(31-23(19)32)29-18-5-3-17-12-27-10-8-16(17)11-18/h3-6,11,13-14,27,33H,2,7-10,12H2,1H3,(H,28,29,31)/t25-/m1/s1
InChIKeyUMNLZXUAVHFPCQ-RUZDIDTESA-N
MW444.51 g/mol
LogP3.89
Rot. Bonds4

About (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol

(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol (PubChem CID 170004519) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
PubChem CID170004519
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
SMILESCC[C@@]1(O)CCc2ccc(-n3cc(F)c4cnc(Nc5ccc6c(c5)CCNC6)nc43)nc21
InChIInChI=1S/C25H25FN6O/c1-2-25(33)9-7-15-4-6-21(30-22(15)25)32-14-20(26)19-13-28-24(31-23(19)32)29-18-5-3-17-12-27-10-8-16(17)11-18/h3-6,11,13-14,27,33H,2,7-10,12H2,1H3,(H,28,29,31)/t25-/m1/s1
InChIKeyUMNLZXUAVHFPCQ-RUZDIDTESA-N
XLogP3.89
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?
The IUPAC name of (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol (CID 170004519) is (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol.
What is the SMILES notation for (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?
The canonical SMILES for (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol is CC[C@@]1(O)CCc2ccc(-n3cc(F)c4cnc(Nc5ccc6c(c5)CCNC6)nc43)nc21.
What is the InChIKey of (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?
The InChIKey is UMNLZXUAVHFPCQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25FN6O/c1-2-25(33)9-7-15-4-6-21(30-22(15)25)32-14-20(26)19-13-28-24(31-23(19)32)29-18-5-3-17-12-27-10-8-16(17)11-18/h3-6,11,13-14,27,33H,2,7-10,12H2,1H3,(H,28,29,31)/t25-/m1/s1.
What are the key properties of (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?
(7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol has a molecular weight of 444.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-2-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5,6-dihydrocyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 170004519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).