1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one

C26H33FN6O3 — CID 154991959

IUPAC1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3O)C1
InChIInChI=1S/C26H33FN6O3/c1-2-21(34)33-10-4-3-5-18(16-33)30-25-23(27)20-15-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-11-13-36-14-12-32/h2,6-9,18,26,28,35H,1,3-5,10-16H2,(H2,29,30,31)/t18-,26?/m0/s1
InChIKeySYPWOEYWZGTRCZ-MDYZWHIJSA-N
MW496.59 g/mol
LogP2.87
Rot. Bonds6

About 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one

1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one (PubChem CID 154991959) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one
PubChem CID154991959
Molecular FormulaC26H33FN6O3
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Name1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3O)C1
InChIInChI=1S/C26H33FN6O3/c1-2-21(34)33-10-4-3-5-18(16-33)30-25-23(27)20-15-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-11-13-36-14-12-32/h2,6-9,18,26,28,35H,1,3-5,10-16H2,(H2,29,30,31)/t18-,26?/m0/s1
InChIKeySYPWOEYWZGTRCZ-MDYZWHIJSA-N
XLogP2.87
TPSA101.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-4-[4-(2-hydroxyethoxy)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367299
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367121
7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367384
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
1-[(3R)-3-[[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375439
3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 71014776
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
(3-anilinopiperidin-1-yl)-(4-morpholin-4-ylphenyl)methanone
CID 24792021
6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 158894187
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropteridine-2,4-diamine
CID 143049590

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one (CID 154991959) is 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3O)C1.
What is the InChIKey of 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one?
The InChIKey is SYPWOEYWZGTRCZ-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-2-21(34)33-10-4-3-5-18(16-33)30-25-23(27)20-15-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-11-13-36-14-12-32/h2,6-9,18,26,28,35H,1,3-5,10-16H2,(H2,29,30,31)/t18-,26?/m0/s1.
What are the key properties of 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one has a molecular weight of 496.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[7-fluoro-3-hydroxy-4-(4-morpholin-4-ylanilino)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154991959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).