N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide

C48H53N5O2 — CID 164592358

IUPACN-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CC4C5CC6CC(C5)C4C6)c3)c2ncn1C1CCC(O)CC1
InChIInChI=1S/C48H53N5O2/c49-47-45-44(35-15-6-3-7-16-35)46(36-17-8-4-9-18-36)52(48(45)51-31-53(47)39-19-21-40(54)22-20-39)30-33-14-11-13-32(24-33)12-5-1-2-10-23-50-43(55)29-42-38-26-34-25-37(28-38)41(42)27-34/h3-4,6-9,11,13-18,24,31,34,37-42,49,54H,1-2,10,19-23,25-30H2,(H,50,55)/b49-47-
InChIKeyTVWQKXYPSNTHHB-RYMJNUNPSA-N
MW731.99 g/mol
LogP8.89
Rot. Bonds11

About N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide

N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide (PubChem CID 164592358) has the molecular formula C48H53N5O2 and a molecular weight of 731.99 g/mol. Its IUPAC name is N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide.

Molecular Properties

Compound NameN-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide
PubChem CID164592358
Molecular FormulaC48H53N5O2
Molecular Weight731.99 g/mol
Exact Mass731.42
IUPAC NameN-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CC4C5CC6CC(C5)C4C6)c3)c2ncn1C1CCC(O)CC1
InChIInChI=1S/C48H53N5O2/c49-47-45-44(35-15-6-3-7-16-35)46(36-17-8-4-9-18-36)52(48(45)51-31-53(47)39-19-21-40(54)22-20-39)30-33-14-11-13-32(24-33)12-5-1-2-10-23-50-43(55)29-42-38-26-34-25-37(28-38)41(42)27-34/h3-4,6-9,11,13-18,24,31,34,37-42,49,54H,1-2,10,19-23,25-30H2,(H,50,55)/b49-47-
InChIKeyTVWQKXYPSNTHHB-RYMJNUNPSA-N
XLogP8.89
TPSA95.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.99
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide?
The IUPAC name of N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide (CID 164592358) is N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide.
What is the SMILES notation for N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide?
The canonical SMILES for N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3cccc(C#CCCCCNC(=O)CC4C5CC6CC(C5)C4C6)c3)c2ncn1C1CCC(O)CC1.
What is the InChIKey of N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide?
The InChIKey is TVWQKXYPSNTHHB-RYMJNUNPSA-N. The full InChI is InChI=1S/C48H53N5O2/c49-47-45-44(35-15-6-3-7-16-35)46(36-17-8-4-9-18-36)52(48(45)51-31-53(47)39-19-21-40(54)22-20-39)30-33-14-11-13-32(24-33)12-5-1-2-10-23-50-43(55)29-42-38-26-34-25-37(28-38)41(42)27-34/h3-4,6-9,11,13-18,24,31,34,37-42,49,54H,1-2,10,19-23,25-30H2,(H,50,55)/b49-47-.
What are the key properties of N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide?
N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide has a molecular weight of 731.99 g/mol, XLogP of 8.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[[3-(4-hydroxycyclohexyl)-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]hex-5-ynyl]-2-(2-tricyclo[3.3.1.03,7]nonanyl)acetamide is sourced from PubChem (CID 164592358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).