(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

C26H28FN7OS — CID 171606989

IUPAC(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
SMILESCN1Cc2cc(Nc3ncc4c(F)cn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc3c2[C@@H](CCC3)C1
InChIInChI=1S/C26H28FN7OS/c1-33-13-17-7-4-6-16-10-19(11-18(14-33)24(16)17)29-26-28-12-20-21(27)15-34(25(20)31-26)23-9-5-8-22(30-23)32-36(2,3)35/h5,8-12,15,17H,4,6-7,13-14H2,1-3H3,(H,28,29,31)/t17-/m0/s1
InChIKeyFXOVXEDLYCBRSB-KRWDZBQOSA-N
MW505.62 g/mol
LogP4.92
Rot. Bonds4

About (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

(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 (PubChem CID 171606989) has the molecular formula C26H28FN7OS and a molecular weight of 505.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171606989
Molecular FormulaC26H28FN7OS
Molecular Weight505.62 g/mol
Exact Mass505.21
IUPAC Name(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
SMILESCN1Cc2cc(Nc3ncc4c(F)cn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc3c2[C@@H](CCC3)C1
InChIInChI=1S/C26H28FN7OS/c1-33-13-17-7-4-6-16-10-19(11-18(14-33)24(16)17)29-26-28-12-20-21(27)15-34(25(20)31-26)23-9-5-8-22(30-23)32-36(2,3)35/h5,8-12,15,17H,4,6-7,13-14H2,1-3H3,(H,28,29,31)/t17-/m0/s1
InChIKeyFXOVXEDLYCBRSB-KRWDZBQOSA-N
XLogP4.92
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine
CID 171606949
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-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605720
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-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethenyl-2-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605937
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile
CID 171605779
6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 167201934
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile
CID 171606041

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1Cc2cc(Nc3ncc4c(F)cn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc3c2[C@@H](CCC3)C1.
What is the InChIKey of (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?
The InChIKey is FXOVXEDLYCBRSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28FN7OS/c1-33-13-17-7-4-6-16-10-19(11-18(14-33)24(16)17)29-26-28-12-20-21(27)15-34(25(20)31-26)23-9-5-8-22(30-23)32-36(2,3)35/h5,8-12,15,17H,4,6-7,13-14H2,1-3H3,(H,28,29,31)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.62 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171606989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).