4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C29H37FN8O — CID 132162207

IUPAC4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C2=C(NC1=O)N=CN=C2N3CCC(CC3)C4=C(C=CC(=N4)C5=CC(=CN=C5)F)NCCNC(C)(C)C)C
InChIInChI=1S/C29H37FN8O/c1-28(2,3)35-11-10-32-22-7-6-21(19-14-20(30)16-31-15-19)36-24(22)18-8-12-38(13-9-18)26-23-25(33-17-34-26)37-27(39)29(23,4)5/h6-7,14-18,32,35H,8-13H2,1-5H3,(H,33,34,37,39)
InChIKeyRJCVQFMGMSMVAX-UHFFFAOYSA-N
MW532.70 g/mol
LogP3.20
Rot. Bonds8

About 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 132162207) has the molecular formula C29H37FN8O and a molecular weight of 532.70 g/mol. Its IUPAC name is 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID132162207
Molecular FormulaC29H37FN8O
Molecular Weight532.70 g/mol
Exact Mass532.31
IUPAC Name4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C2=C(NC1=O)N=CN=C2N3CCC(CC3)C4=C(C=CC(=N4)C5=CC(=CN=C5)F)NCCNC(C)(C)C)C
InChIInChI=1S/C29H37FN8O/c1-28(2,3)35-11-10-32-22-7-6-21(19-14-20(30)16-31-15-19)36-24(22)18-8-12-38(13-9-18)26-23-25(33-17-34-26)37-27(39)29(23,4)5/h6-7,14-18,32,35H,8-13H2,1-5H3,(H,33,34,37,39)
InChIKeyRJCVQFMGMSMVAX-UHFFFAOYSA-N
XLogP3.20
TPSA108.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity829

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

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CID 11387595
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CID 44431995
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
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Cyclopropanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444863
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CID 44444864
Cyclobutanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444865

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 132162207) is 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C2=C(NC1=O)N=CN=C2N3CCC(CC3)C4=C(C=CC(=N4)C5=CC(=CN=C5)F)NCCNC(C)(C)C)C.
What is the InChIKey of 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RJCVQFMGMSMVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O/c1-28(2,3)35-11-10-32-22-7-6-21(19-14-20(30)16-31-15-19)36-24(22)18-8-12-38(13-9-18)26-23-25(33-17-34-26)37-27(39)29(23,4)5/h6-7,14-18,32,35H,8-13H2,1-5H3,(H,33,34,37,39).
What are the key properties of 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 532.70 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 132162207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).