(7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C23H24FN5O4 — CID 163249825

IUPAC(7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncn2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIInChI=1S/C23H24FN5O4/c1-31-22-15(24)3-2-4-17(22)28-21-18-19(29-20(21)16-5-6-25-12-27-16)13(10-26-23(18)30)9-14-11-32-7-8-33-14/h2-6,12-14,28-29H,7-11H2,1H3,(H,26,30)/t13-,14+/m0/s1
InChIKeyUZUKMFAJXWIPDG-UONOGXRCSA-N
MW453.47 g/mol
LogP3.00
Rot. Bonds6

About (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

(7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163249825) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID163249825
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1c(F)cccc1Nc1c(-c2ccncn2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIInChI=1S/C23H24FN5O4/c1-31-22-15(24)3-2-4-17(22)28-21-18-19(29-20(21)16-5-6-25-12-27-16)13(10-26-23(18)30)9-14-11-32-7-8-33-14/h2-6,12-14,28-29H,7-11H2,1H3,(H,26,30)/t13-,14+/m0/s1
InChIKeyUZUKMFAJXWIPDG-UONOGXRCSA-N
XLogP3.00
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

(7R)-7-(difluoromethyl)-2-[3-[[(2R)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163279869
(7R)-7-(2-fluoroethyl)-3-(3-fluoro-2-methoxyanilino)-2-[3-[[(2R)-oxetan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163280113
(7R)-3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]-7-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870221
7-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 175953779
23-(3-fluoro-2-methoxyanilino)-8,13-dioxa-5,18,22-triazatetracyclo[18.2.1.02,7.016,21]tricosa-1(23),2(7),3,5,20-pentaen-19-one
CID 169253096
3-(3-fluoro-2-methoxyanilino)-2-[3-(iodoamino)-4-pyridinyl]-7-iodoiodanuidyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 169253039
24-(3-fluoro-2-methoxyanilino)-8,14-dioxa-5,19,23-triazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(24),2(7),3,5,21-pentaen-20-one
CID 169253243
CID 169253061
CID 169253061
(11E,15S)-22-(3-fluoro-2-methoxyanilino)-11,12-dimethyl-8-oxa-5,17,21-triazatetracyclo[17.2.1.02,7.015,20]docosa-1(22),2(7),3,5,11,19-hexaen-18-one
CID 169252741
26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one
CID 169252589
(7S)-3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171399084
CID 169252962
CID 169252962

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163249825) is (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(F)cccc1Nc1c(-c2ccncn2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1.
What is the InChIKey of (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is UZUKMFAJXWIPDG-UONOGXRCSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-31-22-15(24)3-2-4-17(22)28-21-18-19(29-20(21)16-5-6-25-12-27-16)13(10-26-23(18)30)9-14-11-32-7-8-33-14/h2-6,12-14,28-29H,7-11H2,1H3,(H,26,30)/t13-,14+/m0/s1.
What are the key properties of (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
(7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 453.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(3-fluoro-2-methoxyanilino)-2-pyrimidin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163249825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).