1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine

C26H30ClFN8O — CID 177330251

IUPAC1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine
SMILESCNC1CCCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4cc(Cl)cc5[nH]ncc45)ncc23)C1
InChIInChI=1S/C26H30ClFN8O/c1-29-16-5-3-8-36(13-16)25-20-11-30-23(18-9-15(27)10-21-19(18)12-31-34-21)22(28)24(20)32-26(33-25)37-14-17-6-4-7-35(17)2/h9-12,16-17,29H,3-8,13-14H2,1-2H3,(H,31,34)
InChIKeyMJDGHDWMZNEFCT-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.02
Rot. Bonds6

About 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine

1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine (PubChem CID 177330251) has the molecular formula C26H30ClFN8O and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine
PubChem CID177330251
Molecular FormulaC26H30ClFN8O
Molecular Weight525.03 g/mol
Exact Mass524.22
IUPAC Name1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine
SMILESCNC1CCCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4cc(Cl)cc5[nH]ncc45)ncc23)C1
InChIInChI=1S/C26H30ClFN8O/c1-29-16-5-3-8-36(13-16)25-20-11-30-23(18-9-15(27)10-21-19(18)12-31-34-21)22(28)24(20)32-26(33-25)37-14-17-6-4-7-35(17)2/h9-12,16-17,29H,3-8,13-14H2,1-2H3,(H,31,34)
InChIKeyMJDGHDWMZNEFCT-UHFFFAOYSA-N
XLogP4.02
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine with MolForge

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Related Compounds

6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazoline
CID 164172951
US11453683, Example 249
CID 156124900
US11453683, Example 391
CID 156124919
US11453683, Example 401
CID 156124972
US11453683, Example 376
CID 156125117
US11453683, Example 332
CID 156125276
US11453683, Example 331
CID 156125321
2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 169422887
US11453683, Example 144
CID 156124823
US11453683, Example 145
CID 156124832
US11453683, Example 147
CID 156124833
US10729680, Example 44
CID 130228606

Frequently Asked Questions

What is the IUPAC name of 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine?
The IUPAC name of 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine (CID 177330251) is 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine?
The canonical SMILES for 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine is CNC1CCCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4cc(Cl)cc5[nH]ncc45)ncc23)C1.
What is the InChIKey of 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine?
The InChIKey is MJDGHDWMZNEFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN8O/c1-29-16-5-3-8-36(13-16)25-20-11-30-23(18-9-15(27)10-21-19(18)12-31-34-21)22(28)24(20)32-26(33-25)37-14-17-6-4-7-35(17)2/h9-12,16-17,29H,3-8,13-14H2,1-2H3,(H,31,34).
What are the key properties of 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine?
1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine has a molecular weight of 525.03 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine is sourced from PubChem (CID 177330251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).