[1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate

C46H51F3N12O6 — CID 87130026

IUPAC[1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(C)(CNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](n4cc(COC(=O)C(F)(F)F)cn4)[C@@H](O)[C@H]3O)c2n1)NC(=O)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C46H51F3N12O6/c1-45(2,58-44(66)55-31-16-19-59(20-17-31)35-15-9-10-18-50-35)26-52-42(64)40-56-39(51-23-32(29-11-5-3-6-12-29)30-13-7-4-8-14-30)36-41(57-40)60(27-53-36)33-21-34(38(63)37(33)62)61-24-28(22-54-61)25-67-43(65)46(47,48)49/h3-15,18,22,24,27,31-34,37-38,62-63H,16-17,19-21,23,25-26H2,1-2H3,(H,52,64)(H,51,56,57)(H2,55,58,66)/t33-,34+,37+,38-/m1/s1
InChIKeyATASPIIKYONUSB-VIJSKAGKSA-N
MW924.99 g/mol
LogP4.65
Rot. Bonds15

About [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate

[1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 87130026) has the molecular formula C46H51F3N12O6 and a molecular weight of 924.99 g/mol. Its IUPAC name is [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID87130026
Molecular FormulaC46H51F3N12O6
Molecular Weight924.99 g/mol
Exact Mass924.40
IUPAC Name[1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCC(C)(CNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](n4cc(COC(=O)C(F)(F)F)cn4)[C@@H](O)[C@H]3O)c2n1)NC(=O)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C46H51F3N12O6/c1-45(2,58-44(66)55-31-16-19-59(20-17-31)35-15-9-10-18-50-35)26-52-42(64)40-56-39(51-23-32(29-11-5-3-6-12-29)30-13-7-4-8-14-30)36-41(57-40)60(27-53-36)33-21-34(38(63)37(33)62)61-24-28(22-54-61)25-67-43(65)46(47,48)49/h3-15,18,22,24,27,31-34,37-38,62-63H,16-17,19-21,23,25-26H2,1-2H3,(H,52,64)(H,51,56,57)(H2,55,58,66)/t33-,34+,37+,38-/m1/s1
InChIKeyATASPIIKYONUSB-VIJSKAGKSA-N
XLogP4.65
TPSA226.57 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.99
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate (CID 87130026) is [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate is CC(C)(CNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](n4cc(COC(=O)C(F)(F)F)cn4)[C@@H](O)[C@H]3O)c2n1)NC(=O)NC1CCN(c2ccccn2)CC1.
What is the InChIKey of [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is ATASPIIKYONUSB-VIJSKAGKSA-N. The full InChI is InChI=1S/C46H51F3N12O6/c1-45(2,58-44(66)55-31-16-19-59(20-17-31)35-15-9-10-18-50-35)26-52-42(64)40-56-39(51-23-32(29-11-5-3-6-12-29)30-13-7-4-8-14-30)36-41(57-40)60(27-53-36)33-21-34(38(63)37(33)62)61-24-28(22-54-61)25-67-43(65)46(47,48)49/h3-15,18,22,24,27,31-34,37-38,62-63H,16-17,19-21,23,25-26H2,1-2H3,(H,52,64)(H,51,56,57)(H2,55,58,66)/t33-,34+,37+,38-/m1/s1.
What are the key properties of [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate?
[1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 924.99 g/mol, XLogP of 4.65, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[[2-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propyl]carbamoyl]purin-9-yl]-2,3-dihydroxycyclopentyl]pyrazol-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87130026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).