7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C26H32FN7O2 — CID 146367099

IUPAC7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C26H32FN7O2/c1-3-21(35)34-10-4-5-18(16-34)30-25-23(27)20-15-28-26(36)22(20)24(31-25)29-17-6-8-19(9-7-17)33-13-11-32(2)12-14-33/h3,6-9,18H,1,4-5,10-16H2,2H3,(H,28,36)(H2,29,30,31)
InChIKeyUBLPYHLEUUMUAO-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.55
Rot. Bonds6

About 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367099) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367099
Molecular FormulaC26H32FN7O2
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC Name7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C26H32FN7O2/c1-3-21(35)34-10-4-5-18(16-34)30-25-23(27)20-15-28-26(36)22(20)24(31-25)29-17-6-8-19(9-7-17)33-13-11-32(2)12-14-33/h3,6-9,18H,1,4-5,10-16H2,2H3,(H,28,36)(H2,29,30,31)
InChIKeyUBLPYHLEUUMUAO-UHFFFAOYSA-N
XLogP2.55
TPSA92.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367099) is 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is UBLPYHLEUUMUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-3-21(35)34-10-4-5-18(16-34)30-25-23(27)20-15-28-26(36)22(20)24(31-25)29-17-6-8-19(9-7-17)33-13-11-32(2)12-14-33/h3,6-9,18H,1,4-5,10-16H2,2H3,(H,28,36)(H2,29,30,31).
What are the key properties of 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 493.59 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[4-(4-methylpiperazin-1-yl)anilino]-6-[(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).