(4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine

C20H19BrFN7O2S — CID 129201965

IUPAC(4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCN1C(N)=N[C@@]2(c3cc(Nc4ncnc5cc(Br)cnc45)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C20H19BrFN7O2S/c1-29-19(23)28-20(6-2-3-16(20)32(29,30)31)13-8-12(4-5-14(13)22)27-18-17-15(25-10-26-18)7-11(21)9-24-17/h4-5,7-10,16H,2-3,6H2,1H3,(H2,23,28)(H,25,26,27)/t16-,20-/m1/s1
InChIKeyLYFUOUCTBFBWCS-OXQOHEQNSA-N
MW520.39 g/mol
LogP3.01
Rot. Bonds3

About (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine

(4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (PubChem CID 129201965) has the molecular formula C20H19BrFN7O2S and a molecular weight of 520.39 g/mol. Its IUPAC name is (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
PubChem CID129201965
Molecular FormulaC20H19BrFN7O2S
Molecular Weight520.39 g/mol
Exact Mass519.05
IUPAC Name(4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
SMILESCN1C(N)=N[C@@]2(c3cc(Nc4ncnc5cc(Br)cnc45)ccc3F)CCC[C@H]2S1(=O)=O
InChIInChI=1S/C20H19BrFN7O2S/c1-29-19(23)28-20(6-2-3-16(20)32(29,30)31)13-8-12(4-5-14(13)22)27-18-17-15(25-10-26-18)7-11(21)9-24-17/h4-5,7-10,16H,2-3,6H2,1H3,(H2,23,28)(H,25,26,27)/t16-,20-/m1/s1
InChIKeyLYFUOUCTBFBWCS-OXQOHEQNSA-N
XLogP3.01
TPSA126.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine with MolForge

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Related Compounds

N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}ethene-1-sulfonamide
CID 5329093
N-[3-[[[6-bromo-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 71277569
(3R)-3-[5-[(5-bromo-3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715928
US9732088, Example 3
CID 118568244
US9732088, Example 17
CID 118568258
US9732088, Example 15
CID 118568265
US10071998, Example 8
CID 122435132
US10071998, Example 2
CID 122435133
US10071998, Example 3
CID 122435137
US10329291, Example 22
CID 129201652
(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 134822683
US10071998, Example 6
CID 136214429

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine (CID 129201965) is (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is CN1C(N)=N[C@@]2(c3cc(Nc4ncnc5cc(Br)cnc45)ccc3F)CCC[C@H]2S1(=O)=O.
What is the InChIKey of (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
The InChIKey is LYFUOUCTBFBWCS-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H19BrFN7O2S/c1-29-19(23)28-20(6-2-3-16(20)32(29,30)31)13-8-12(4-5-14(13)22)27-18-17-15(25-10-26-18)7-11(21)9-24-17/h4-5,7-10,16H,2-3,6H2,1H3,(H2,23,28)(H,25,26,27)/t16-,20-/m1/s1.
What are the key properties of (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine?
(4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine has a molecular weight of 520.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4a-[5-[(7-bromopyrido[3,2-d]pyrimidin-4-yl)amino]-2-fluorophenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 129201965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).