2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

C45H52Cl2N10O4 — CID 170956134

About 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 170956134) has the molecular formula C45H52Cl2N10O4 and a molecular weight of 867.88 g/mol. Its IUPAC name is 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• PubChem CID: 170956134
• Molecular Formula: C45H52Cl2N10O4
• Molecular Weight: 867.88 g/mol
• Exact Mass: 866.36
• IUPAC Name: 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• SMILES: CO[C@@H](C)COc1nc(N2CC3NCC32)c2cc(C3CC3)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C)C(C)C)N=N4)cc3)c2n1
• InChI: InChI=1S/C45H52Cl2N10O4/c1-23(2)41(44(58)55-14-6-7-24(55)3)57-20-34(53-54-57)28-10-8-26(9-11-28)22-60-42-38(37-31-17-49-52-33(31)16-32(46)39(37)47)29(27-12-13-27)15-30-40(42)50-45(61-21-25(4)59-5)51-43(30)56-19-35-36(56)18-48-35/h8-11,15-17,23-25,27,34-36,41,48H,6-7,12-14,18-22H2,1-5H3,(H,49,52)/t24?,25-,34?,35?,36?,41?/m0/s1
• InChIKey: OOICSDRXESGGDM-ONJVIHSOSA-N
• XLogP: 8.27
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.88
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The IUPAC name of 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 170956134) is 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

What is the SMILES notation for 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The canonical SMILES for 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is CO[C@@H](C)COc1nc(N2CC3NCC32)c2cc(C3CC3)c(-c3c(Cl)c(Cl)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C)C(C)C)N=N4)cc3)c2n1.

What is the InChIKey of 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The InChIKey is OOICSDRXESGGDM-ONJVIHSOSA-N. The full InChI is InChI=1S/C45H52Cl2N10O4/c1-23(2)41(44(58)55-14-6-7-24(55)3)57-20-34(53-54-57)28-10-8-26(9-11-28)22-60-42-38(37-31-17-49-52-33(31)16-32(46)39(37)47)29(27-12-13-27)15-30-40(42)50-45(61-21-25(4)59-5)51-43(30)56-19-35-36(56)18-48-35/h8-11,15-17,23-25,27,34-36,41,48H,6-7,12-14,18-22H2,1-5H3,(H,49,52)/t24?,25-,34?,35?,36?,41?/m0/s1.

What are the key properties of 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 867.88 g/mol, XLogP of 8.27, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(5,6-dichloro-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 170956134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).