N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C63H63N13OS — CID 123747281

About N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123747281) has the molecular formula C63H63N13OS and a molecular weight of 1050.35 g/mol. Its IUPAC name is N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• PubChem CID: 123747281
• Molecular Formula: C63H63N13OS
• Molecular Weight: 1050.35 g/mol
• Exact Mass: 1049.50
• IUPAC Name: N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• SMILES: CCN1CCN(c2ccc(C3=CC(C(C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)=C=C=C3)cn2)CC12CN(c1ccc(-c3cccc(C(C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn1)CCN2CC
• InChI: InChI=1S/C63H63N13OS/c1-8-75-26-24-73(61-22-18-51(34-64-61)47-14-10-12-45(28-47)41(4)67-59-32-55(69-43(6)71-59)49-17-21-57-53(30-49)40(3)36-77-57)37-63(75)38-74(25-27-76(63)9-2)62-23-19-52(35-65-62)48-15-11-13-46(29-48)42(5)68-60-33-56(70-44(7)72-60)50-16-20-54-58(31-50)78-39-66-54/h10,12,14-23,28-36,39,41-42H,8-9,24-27,37-38H2,1-7H3,(H,67,69,71)(H,68,70,72)
• InChIKey: CKHPOCILJVYKCN-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 140.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.35
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123747281) is N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The canonical SMILES for N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is CCN1CCN(c2ccc(C3=CC(C(C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)=C=C=C3)cn2)CC12CN(c1ccc(-c3cccc(C(C)Nc4cc(-c5ccc6occ(C)c6c5)nc(C)n4)c3)cn1)CCN2CC.

What is the InChIKey of N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The InChIKey is CKHPOCILJVYKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63N13OS/c1-8-75-26-24-73(61-22-18-51(34-64-61)47-14-10-12-45(28-47)41(4)67-59-32-55(69-43(6)71-59)49-17-21-57-53(30-49)40(3)36-77-57)37-63(75)38-74(25-27-76(63)9-2)62-23-19-52(35-65-62)48-15-11-13-46(29-48)42(5)68-60-33-56(70-44(7)72-60)50-16-20-54-58(31-50)78-39-66-54/h10,12,14-23,28-36,39,41-42H,8-9,24-27,37-38H2,1-7H3,(H,67,69,71)(H,68,70,72).

What are the key properties of N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 1050.35 g/mol, XLogP of 12.33, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[6-[4-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]-2-pyridinyl]-1,7-diethyl-1,4,7,10-tetrazaspiro[5.5]undecan-10-yl]-3-pyridinyl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123747281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).