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

C28H32FN7OS — CID 171606976

IUPACN-[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
SMILESCCS(=O)(CC)=Nc1cccc(-n2cc(F)c3cnc(Nc4cc5c6c(c4)CN(C)CC6CCC5)nc32)n1
InChIInChI=1S/C28H32FN7OS/c1-4-38(37,5-2)34-24-10-7-11-25(32-24)36-17-23(29)22-14-30-28(33-27(22)36)31-21-12-18-8-6-9-19-15-35(3)16-20(13-21)26(18)19/h7,10-14,17,19H,4-6,8-9,15-16H2,1-3H3,(H,30,31,33)
InChIKeyRIMMDAXYNNPKFU-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.70
Rot. Bonds6

About 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

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 (PubChem CID 171606976) has the molecular formula C28H32FN7OS and a molecular weight of 533.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171606976
Molecular FormulaC28H32FN7OS
Molecular Weight533.68 g/mol
Exact Mass533.24
IUPAC NameN-[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
SMILESCCS(=O)(CC)=Nc1cccc(-n2cc(F)c3cnc(Nc4cc5c6c(c4)CN(C)CC6CCC5)nc32)n1
InChIInChI=1S/C28H32FN7OS/c1-4-38(37,5-2)34-24-10-7-11-25(32-24)36-17-23(29)22-14-30-28(33-27(22)36)31-21-12-18-8-6-9-19-15-35(3)16-20(13-21)26(18)19/h7,10-14,17,19H,4-6,8-9,15-16H2,1-3H3,(H,30,31,33)
InChIKeyRIMMDAXYNNPKFU-UHFFFAOYSA-N
XLogP5.70
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(CC)=Nc1cccc(-n2cc(F)c3cnc(Nc4cc5c6c(c4)CN(C)CC6CCC5)nc32)n1.
What is the InChIKey of 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?
The InChIKey is RIMMDAXYNNPKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7OS/c1-4-38(37,5-2)34-24-10-7-11-25(32-24)36-17-23(29)22-14-30-28(33-27(22)36)31-21-12-18-8-6-9-19-15-35(3)16-20(13-21)26(18)19/h7,10-14,17,19H,4-6,8-9,15-16H2,1-3H3,(H,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 533.68 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171606976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).