1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one

C29H26FN7O — CID 171606942

IUPAC1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one
SMILESCN1Cc2cc(Nc3ncc4c(F)cn(-c5cccc(-n6ccccc6=O)n5)c4n3)cc3c2C(CCC3)C1
InChIInChI=1S/C29H26FN7O/c1-35-15-19-7-4-6-18-12-21(13-20(16-35)27(18)19)32-29-31-14-22-23(30)17-37(28(22)34-29)25-9-5-8-24(33-25)36-11-3-2-10-26(36)38/h2-3,5,8-14,17,19H,4,6-7,15-16H2,1H3,(H,31,32,34)
InChIKeyHXVNCSHHJHWEAE-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.71
Rot. Bonds4

About 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one

1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one (PubChem CID 171606942) has the molecular formula C29H26FN7O and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one
PubChem CID171606942
Molecular FormulaC29H26FN7O
Molecular Weight507.57 g/mol
Exact Mass507.22
IUPAC Name1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one
SMILESCN1Cc2cc(Nc3ncc4c(F)cn(-c5cccc(-n6ccccc6=O)n5)c4n3)cc3c2C(CCC3)C1
InChIInChI=1S/C29H26FN7O/c1-35-15-19-7-4-6-18-12-21(13-20(16-35)27(18)19)32-29-31-14-22-23(30)17-37(28(22)34-29)25-9-5-8-24(33-25)36-11-3-2-10-26(36)38/h2-3,5,8-14,17,19H,4,6-7,15-16H2,1H3,(H,31,32,34)
InChIKeyHXVNCSHHJHWEAE-UHFFFAOYSA-N
XLogP4.71
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(9aR)-N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 171606989
N-[7-[6-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 171606976
(9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 171607011
N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-oxa-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8,12-tetraen-7-amine
CID 171606928
4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605777
4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171606030
4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605754
6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 42602863
2-[[(9aS)-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605733
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605875
4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171606118
4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile
CID 171606089

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one (CID 171606942) is 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one is CN1Cc2cc(Nc3ncc4c(F)cn(-c5cccc(-n6ccccc6=O)n5)c4n3)cc3c2C(CCC3)C1.
What is the InChIKey of 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one?
The InChIKey is HXVNCSHHJHWEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O/c1-35-15-19-7-4-6-18-12-21(13-20(16-35)27(18)19)32-29-31-14-22-23(30)17-37(28(22)34-29)25-9-5-8-24(33-25)36-11-3-2-10-26(36)38/h2-3,5,8-14,17,19H,4,6-7,15-16H2,1H3,(H,31,32,34).
What are the key properties of 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one?
1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one has a molecular weight of 507.57 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-fluoro-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]pyridin-2-one is sourced from PubChem (CID 171606942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).