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]methylamino]-1,3-benzothiazol-6-yl]methanone

C52H58N14O2S4 — CID 154654001

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]methylamino]-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](CNc7nc8ccc(C(=O)N9CCc%10cccnc%10C9)cc8s7)C6)nc5)cc4s3)C2)nc1
InChIInChI=1S/C52H58N14O2S4/c1-69-39-23-55-48(56-24-39)61-36-8-9-37(20-36)62-51-64-42-11-6-34(19-45(42)72-51)47(68)66-30-52(13-15-53-29-52)21-38(66)28-70-40-25-57-49(58-26-40)60-35-7-4-31(17-35)22-59-50-63-41-10-5-33(18-44(41)71-50)46(67)65-16-12-32-3-2-14-54-43(32)27-65/h2-3,5-6,10-11,14,18-19,23-26,31,35-38,53H,4,7-9,12-13,15-17,20-22,27-30H2,1H3,(H,59,63)(H,62,64)(H,55,56,61)(H,57,58,60)/t31-,35-,36-,37-,38?,52?/m0/s1
InChIKeyXURPLOMQGFDQNL-VNTFUKAISA-N
MW1039.40 g/mol
LogP8.93
Rot. Bonds15

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]methylamino]-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]methylamino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154654001) has the molecular formula C52H58N14O2S4 and a molecular weight of 1039.40 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]methylamino]-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]methylamino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154654001
Molecular FormulaC52H58N14O2S4
Molecular Weight1039.40 g/mol
Exact Mass1038.38
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]methylamino]-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](CNc7nc8ccc(C(=O)N9CCc%10cccnc%10C9)cc8s7)C6)nc5)cc4s3)C2)nc1
InChIInChI=1S/C52H58N14O2S4/c1-69-39-23-55-48(56-24-39)61-36-8-9-37(20-36)62-51-64-42-11-6-34(19-45(42)72-51)47(68)66-30-52(13-15-53-29-52)21-38(66)28-70-40-25-57-49(58-26-40)60-35-7-4-31(17-35)22-59-50-63-41-10-5-33(18-44(41)71-50)46(67)65-16-12-32-3-2-14-54-43(32)27-65/h2-3,5-6,10-11,14,18-19,23-26,31,35-38,53H,4,7-9,12-13,15-17,20-22,27-30H2,1H3,(H,59,63)(H,62,64)(H,55,56,61)(H,57,58,60)/t31-,35-,36-,37-,38?,52?/m0/s1
InChIKeyXURPLOMQGFDQNL-VNTFUKAISA-N
XLogP8.93
TPSA191.00 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.40
LogP ≤ 58.93
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]methylamino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Related Compounds

US11248001, Example 348
CID 154653459
US11248001, Example 358
CID 154653480
US11603523, Example 354
CID 154653490
US11603523, Example 353
CID 154653551
US11248001, Example 337
CID 154653562
US11248001, Example 346
CID 154653575
US11248001, Example 359
CID 154653625
US11248001, Example 330
CID 154653656
US11248001, Example 323
CID 154653688
US11248001, Example 357
CID 154653705
US11248001, Example 11
CID 154653726
US11248001, Example 324
CID 154653737

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]methylamino]-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]methylamino]-1,3-benzothiazol-6-yl]methanone (CID 154654001) 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]methylamino]-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]methylamino]-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]methylamino]-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](CNc7nc8ccc(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]methylamino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is XURPLOMQGFDQNL-VNTFUKAISA-N. The full InChI is InChI=1S/C52H58N14O2S4/c1-69-39-23-55-48(56-24-39)61-36-8-9-37(20-36)62-51-64-42-11-6-34(19-45(42)72-51)47(68)66-30-52(13-15-53-29-52)21-38(66)28-70-40-25-57-49(58-26-40)60-35-7-4-31(17-35)22-59-50-63-41-10-5-33(18-44(41)71-50)46(67)65-16-12-32-3-2-14-54-43(32)27-65/h2-3,5-6,10-11,14,18-19,23-26,31,35-38,53H,4,7-9,12-13,15-17,20-22,27-30H2,1H3,(H,59,63)(H,62,64)(H,55,56,61)(H,57,58,60)/t31-,35-,36-,37-,38?,52?/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]methylamino]-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]methylamino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 1039.40 g/mol, XLogP of 8.93, 15 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]methylamino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154654001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).