6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide

C47H51F3N18O4 — CID 137223727

IUPAC6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc(N)c1CN1CCC(CC(C)(C)c2ncc3[nH]c(-c4cc([C@@H](C)NC(=O)c5ncnc(N)c5CN5CCCC5)on4)nc3n2)C1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
InChIInChI=1S/C47H51F3N18O4/c1-23(34-14-31(65-71-34)40-60-29-8-7-26(47(48,49)50)13-30(29)61-40)59-44(70)37-28(39(52)57-22-55-37)20-68-12-9-25(18-68)16-46(3,4)45-53-17-33-42(64-45)63-41(62-33)32-15-35(72-66-32)24(2)58-43(69)36-27(38(51)56-21-54-36)19-67-10-5-6-11-67/h7-8,13-15,17,21-25H,5-6,9-12,16,18-20H2,1-4H3,(H,58,69)(H,59,70)(H,60,61)(H2,51,54,56)(H2,52,55,57)(H,53,62,63,64)/t23-,24-,25?/m1/s1
InChIKeyGEUDRNYXFUICNZ-AEAWWFNXSA-N
MW989.04 g/mol
LogP6.07
Rot. Bonds15

About 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide

6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 137223727) has the molecular formula C47H51F3N18O4 and a molecular weight of 989.04 g/mol. Its IUPAC name is 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
PubChem CID137223727
Molecular FormulaC47H51F3N18O4
Molecular Weight989.04 g/mol
Exact Mass988.43
IUPAC Name6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc(N)c1CN1CCC(CC(C)(C)c2ncc3[nH]c(-c4cc([C@@H](C)NC(=O)c5ncnc(N)c5CN5CCCC5)on4)nc3n2)C1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
InChIInChI=1S/C47H51F3N18O4/c1-23(34-14-31(65-71-34)40-60-29-8-7-26(47(48,49)50)13-30(29)61-40)59-44(70)37-28(39(52)57-22-55-37)20-68-12-9-25(18-68)16-46(3,4)45-53-17-33-42(64-45)63-41(62-33)32-15-35(72-66-32)24(2)58-43(69)36-27(38(51)56-21-54-36)19-67-10-5-6-11-67/h7-8,13-15,17,21-25H,5-6,9-12,16,18-20H2,1-4H3,(H,58,69)(H,59,70)(H,60,61)(H2,51,54,56)(H2,52,55,57)(H,53,62,63,64)/t23-,24-,25?/m1/s1
InChIKeyGEUDRNYXFUICNZ-AEAWWFNXSA-N
XLogP6.07
TPSA303.48 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.04
LogP ≤ 56.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide (CID 137223727) is 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1ncnc(N)c1CN1CCC(CC(C)(C)c2ncc3[nH]c(-c4cc([C@@H](C)NC(=O)c5ncnc(N)c5CN5CCCC5)on4)nc3n2)C1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1.
What is the InChIKey of 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is GEUDRNYXFUICNZ-AEAWWFNXSA-N. The full InChI is InChI=1S/C47H51F3N18O4/c1-23(34-14-31(65-71-34)40-60-29-8-7-26(47(48,49)50)13-30(29)61-40)59-44(70)37-28(39(52)57-22-55-37)20-68-12-9-25(18-68)16-46(3,4)45-53-17-33-42(64-45)63-41(62-33)32-15-35(72-66-32)24(2)58-43(69)36-27(38(51)56-21-54-36)19-67-10-5-6-11-67/h7-8,13-15,17,21-25H,5-6,9-12,16,18-20H2,1-4H3,(H,58,69)(H,59,70)(H,60,61)(H2,51,54,56)(H2,52,55,57)(H,53,62,63,64)/t23-,24-,25?/m1/s1.
What are the key properties of 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide?
6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 989.04 g/mol, XLogP of 6.07, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(1R)-1-[3-[2-[1-[1-[[4-amino-6-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]carbamoyl]pyrimidin-5-yl]methyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]-7H-purin-8-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 137223727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).