N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C25H27ClN6O3 — CID 162647680

IUPACN-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCN(C[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClN6O3/c1-29(20-11-7-10-18(26)13-20)14-19(12-17-8-5-4-6-9-17)28-21(33)15-32-16-27-23-22(32)24(34)31(3)25(35)30(23)2/h4-11,13,16,19H,12,14-15H2,1-3H3,(H,28,33)/t19-/m0/s1
InChIKeyAVEDKRDQFDBMBO-IBGZPJMESA-N
MW494.98 g/mol
LogP1.95
Rot. Bonds8

About N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 162647680) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID162647680
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC NameN-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCN(C[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClN6O3/c1-29(20-11-7-10-18(26)13-20)14-19(12-17-8-5-4-6-9-17)28-21(33)15-32-16-27-23-22(32)24(34)31(3)25(35)30(23)2/h4-11,13,16,19H,12,14-15H2,1-3H3,(H,28,33)/t19-/m0/s1
InChIKeyAVEDKRDQFDBMBO-IBGZPJMESA-N
XLogP1.95
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 162647680) is N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CN(C[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is AVEDKRDQFDBMBO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-29(20-11-7-10-18(26)13-20)14-19(12-17-8-5-4-6-9-17)28-21(33)15-32-16-27-23-22(32)24(34)31(3)25(35)30(23)2/h4-11,13,16,19H,12,14-15H2,1-3H3,(H,28,33)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 494.98 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 162647680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).