6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C51H56N14O2S4 — CID 155005875

IUPAC6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC6(CCNC6)CC5CSc5cnc(N[C@H]6CC[C@H](Nc7nc8ccc(C(=O)N9CCc%10cccnc%10C9)cc8s7)C6)nc5)cc4s3)C2)nc1
InChIInChI=1S/C51H56N14O2S4/c1-68-38-22-54-47(55-23-38)58-33-6-8-35(19-33)61-50-63-41-11-5-32(18-44(41)71-50)46(67)65-29-51(13-15-52-28-51)21-37(65)27-69-39-24-56-48(57-25-39)59-34-7-9-36(20-34)60-49-62-40-10-4-31(17-43(40)70-49)45(66)64-16-12-30-3-2-14-53-42(30)26-64/h2-5,10-11,14,17-18,22-25,33-37,52H,6-9,12-13,15-16,19-21,26-29H2,1H3,(H,60,62)(H,61,63)(H,54,55,58)(H,56,57,59)/t33-,34-,35-,36-,37?,51?/m0/s1
InChIKeyVKETZQGFGLCHMD-LMGSRPHSSA-N
MW1025.37 g/mol
LogP8.68
Rot. Bonds14

About 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 155005875) has the molecular formula C51H56N14O2S4 and a molecular weight of 1025.37 g/mol. Its IUPAC name is 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID155005875
Molecular FormulaC51H56N14O2S4
Molecular Weight1025.37 g/mol
Exact Mass1024.36
IUPAC Name6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC6(CCNC6)CC5CSc5cnc(N[C@H]6CC[C@H](Nc7nc8ccc(C(=O)N9CCc%10cccnc%10C9)cc8s7)C6)nc5)cc4s3)C2)nc1
InChIInChI=1S/C51H56N14O2S4/c1-68-38-22-54-47(55-23-38)58-33-6-8-35(19-33)61-50-63-41-11-5-32(18-44(41)71-50)46(67)65-29-51(13-15-52-28-51)21-37(65)27-69-39-24-56-48(57-25-39)59-34-7-9-36(20-34)60-49-62-40-10-4-31(17-43(40)70-49)45(66)64-16-12-30-3-2-14-53-42(30)26-64/h2-5,10-11,14,17-18,22-25,33-37,52H,6-9,12-13,15-16,19-21,26-29H2,1H3,(H,60,62)(H,61,63)(H,54,55,58)(H,56,57,59)/t33-,34-,35-,36-,37?,51?/m0/s1
InChIKeyVKETZQGFGLCHMD-LMGSRPHSSA-N
XLogP8.68
TPSA191.00 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.37
LogP ≤ 58.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 155005875) is 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC6(CCNC6)CC5CSc5cnc(N[C@H]6CC[C@H](Nc7nc8ccc(C(=O)N9CCc%10cccnc%10C9)cc8s7)C6)nc5)cc4s3)C2)nc1.
What is the InChIKey of 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is VKETZQGFGLCHMD-LMGSRPHSSA-N. The full InChI is InChI=1S/C51H56N14O2S4/c1-68-38-22-54-47(55-23-38)58-33-6-8-35(19-33)61-50-63-41-11-5-32(18-44(41)71-50)46(67)65-29-51(13-15-52-28-51)21-37(65)27-69-39-24-56-48(57-25-39)59-34-7-9-36(20-34)60-49-62-40-10-4-31(17-43(40)70-49)45(66)64-16-12-30-3-2-14-53-42(30)26-64/h2-5,10-11,14,17-18,22-25,33-37,52H,6-9,12-13,15-16,19-21,26-29H2,1H3,(H,60,62)(H,61,63)(H,54,55,58)(H,56,57,59)/t33-,34-,35-,36-,37?,51?/m0/s1.
What are the key properties of 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 1025.37 g/mol, XLogP of 8.68, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 155005875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).