4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

C20H22FN5O4 — CID 160907081

IUPAC4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCOc1ccc(F)cc1CNC(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C20H22FN5O4/c1-30-15-5-2-11(21)6-10(15)7-23-20(29)17-16-13(8-22-17)24-9-25-19(16)26-12-3-4-14(27)18(12)28/h2,5-6,9,12,14,18,27-28H,3-4,7-8H2,1H3,(H,23,29)(H,24,25,26)/t12-,14-,18+/m1/s1
InChIKeyOYUOPMOAQYOCGK-DFHBCGBQSA-N
MW415.43 g/mol
LogP0.54
Rot. Bonds6

About 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (PubChem CID 160907081) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
PubChem CID160907081
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCOc1ccc(F)cc1CNC(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21
InChIInChI=1S/C20H22FN5O4/c1-30-15-5-2-11(21)6-10(15)7-23-20(29)17-16-13(8-22-17)24-9-25-19(16)26-12-3-4-14(27)18(12)28/h2,5-6,9,12,14,18,27-28H,3-4,7-8H2,1H3,(H,23,29)(H,24,25,26)/t12-,14-,18+/m1/s1
InChIKeyOYUOPMOAQYOCGK-DFHBCGBQSA-N
XLogP0.54
TPSA128.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[[(1S,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 159965568
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 159301847
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3R)-3-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158432507
N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 160712370
N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158917880
N-[(2,5-difluorophenyl)methyl]-N-ethyl-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 161269196
1-cyclopentyl-3-[(5-fluoro-2-methoxyphenyl)methyl]urea
CID 110774857
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666996
N-[(5-fluoro-2-methoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 110780162
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 31069159
1-acetyl-N-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 110793478

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (CID 160907081) is 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is COc1ccc(F)cc1CNC(=O)C1=NCc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c21.
What is the InChIKey of 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The InChIKey is OYUOPMOAQYOCGK-DFHBCGBQSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-30-15-5-2-11(21)6-10(15)7-23-20(29)17-16-13(8-22-17)24-9-25-19(16)26-12-3-4-14(27)18(12)28/h2,5-6,9,12,14,18,27-28H,3-4,7-8H2,1H3,(H,23,29)(H,24,25,26)/t12-,14-,18+/m1/s1.
What are the key properties of 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 160907081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).