N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine

C101H98ClN31O — CID 87315621

About N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine

N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 87315621) has the molecular formula C101H98ClN31O and a molecular weight of 1797.56 g/mol. Its IUPAC name is N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine
• PubChem CID: 87315621
• Molecular Formula: C101H98ClN31O
• Molecular Weight: 1797.56 g/mol
• Exact Mass: 1795.83
• IUPAC Name: N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine
• SMILES: CCn1ncnc1-c1ccccc1-c1nc2cc(-c3cnc(NN(c4ncc(-c5ccc6c(c5)nc(-c5ccccc5-c5cnn(CC(C)C)c5)n6C(C)(C)C)cn4)N(Nc4ncc(-c5ccc6c(c5)nc(-c5cccc(Cl)c5-n5cncn5)n6C(C)(C)C)cn4)c4ncc(-c5ccc6c(c5)nc(-c5cc(OC)ccc5-n5ncnc5C)n6C(C)(C)C)cn4)nc3)ccc2n1C(C)(C)C
• InChI: InChI=1S/C101H98ClN31O/c1-18-125-89(113-58-116-125)74-26-21-22-27-75(74)91-119-80-40-62(30-35-85(80)128(91)99(8,9)10)66-45-104-94(105-46-66)122-132(96-108-49-68(50-109-96)64-32-36-84-79(42-64)118-90(127(84)98(5,6)7)73-25-20-19-24-72(73)70-53-114-124(55-70)54-60(2)3)133(123-95-106-47-67(48-107-95)63-31-37-86-81(41-63)120-92(129(86)100(11,12)13)76-28-23-29-78(102)88(76)126-59-103-56-115-126)97-110-51-69(52-111-97)65-33-38-87-82(43-65)121-93(130(87)101(14,15)16)77-44-71(134-17)34-39-83(77)131-61(4)112-57-117-131/h19-53,55-60H,18,54H2,1-17H3,(H,104,105,122)(H,106,107,123)
• InChIKey: CABYDMNYGQDDHR-UHFFFAOYSA-N
• XLogP: 20.81
• TPSA: 324.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.56
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine (CID 87315621) is N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine is CCn1ncnc1-c1ccccc1-c1nc2cc(-c3cnc(NN(c4ncc(-c5ccc6c(c5)nc(-c5ccccc5-c5cnn(CC(C)C)c5)n6C(C)(C)C)cn4)N(Nc4ncc(-c5ccc6c(c5)nc(-c5cccc(Cl)c5-n5cncn5)n6C(C)(C)C)cn4)c4ncc(-c5ccc6c(c5)nc(-c5cc(OC)ccc5-n5ncnc5C)n6C(C)(C)C)cn4)nc3)ccc2n1C(C)(C)C.

What is the InChIKey of N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine?

The InChIKey is CABYDMNYGQDDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H98ClN31O/c1-18-125-89(113-58-116-125)74-26-21-22-27-75(74)91-119-80-40-62(30-35-85(80)128(91)99(8,9)10)66-45-104-94(105-46-66)122-132(96-108-49-68(50-109-96)64-32-36-84-79(42-64)118-90(127(84)98(5,6)7)73-25-20-19-24-72(73)70-53-114-124(55-70)54-60(2)3)133(123-95-106-47-67(48-107-95)63-31-37-86-81(41-63)120-92(129(86)100(11,12)13)76-28-23-29-78(102)88(76)126-59-103-56-115-126)97-110-51-69(52-111-97)65-33-38-87-82(43-65)121-93(130(87)101(14,15)16)77-44-71(134-17)34-39-83(77)131-61(4)112-57-117-131/h19-53,55-60H,18,54H2,1-17H3,(H,104,105,122)(H,106,107,123).

What are the key properties of N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine?

N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 1797.56 g/mol, XLogP of 20.81, 23 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[5-[1-tert-butyl-2-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-[5-[1-tert-butyl-2-[5-methoxy-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-N-[[5-[1-tert-butyl-2-[2-(2-ethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-yl]amino]-5-[1-tert-butyl-2-[2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 87315621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).