methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate

C34H33F2IN8O3 — CID 70794162

IUPACmethyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)NC(=O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(I)c1
InChIInChI=1S/C34H33F2IN8O3/c1-48-33(47)28(15-23-6-2-3-12-39-23)43-32(46)22-8-9-24(27(37)14-22)30-42-29-18-41-34(40-17-20-7-10-25(35)26(36)13-20)44-31(29)45(30)19-21-5-4-11-38-16-21/h2-3,6-10,12-14,18,21,28,38H,4-5,11,15-17,19H2,1H3,(H,43,46)(H,40,41,44)/t21-,28-/m1/s1
InChIKeyQGRMVDINQUUHBP-LYZGTLIUSA-N
MW766.59 g/mol
LogP4.90
Rot. Bonds11

About methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate

methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate (PubChem CID 70794162) has the molecular formula C34H33F2IN8O3 and a molecular weight of 766.59 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate
PubChem CID70794162
Molecular FormulaC34H33F2IN8O3
Molecular Weight766.59 g/mol
Exact Mass766.17
IUPAC Namemethyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccn1)NC(=O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(I)c1
InChIInChI=1S/C34H33F2IN8O3/c1-48-33(47)28(15-23-6-2-3-12-39-23)43-32(46)22-8-9-24(27(37)14-22)30-42-29-18-41-34(40-17-20-7-10-25(35)26(36)13-20)44-31(29)45(30)19-21-5-4-11-38-16-21/h2-3,6-10,12-14,18,21,28,38H,4-5,11,15-17,19H2,1H3,(H,43,46)(H,40,41,44)/t21-,28-/m1/s1
InChIKeyQGRMVDINQUUHBP-LYZGTLIUSA-N
XLogP4.90
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.59
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate (CID 70794162) is methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate is COC(=O)[C@@H](Cc1ccccn1)NC(=O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(I)c1.
What is the InChIKey of methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate?
The InChIKey is QGRMVDINQUUHBP-LYZGTLIUSA-N. The full InChI is InChI=1S/C34H33F2IN8O3/c1-48-33(47)28(15-23-6-2-3-12-39-23)43-32(46)22-8-9-24(27(37)14-22)30-42-29-18-41-34(40-17-20-7-10-25(35)26(36)13-20)44-31(29)45(30)19-21-5-4-11-38-16-21/h2-3,6-10,12-14,18,21,28,38H,4-5,11,15-17,19H2,1H3,(H,43,46)(H,40,41,44)/t21-,28-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate?
methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate has a molecular weight of 766.59 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-3-iodobenzoyl]amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 70794162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).