2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

C25H24ClN5O2 — CID 10161770

IUPAC2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CCN(c2nc(-c3ccccc3)nc3[nH]c(COc4cccc(Cl)c4)cc23)C1
InChIInChI=1S/C25H24ClN5O2/c26-18-7-4-8-20(12-18)33-15-19-13-21-24(28-19)29-23(17-5-2-1-3-6-17)30-25(21)31-10-9-16(14-31)11-22(27)32/h1-8,12-13,16H,9-11,14-15H2,(H2,27,32)(H,28,29,30)/t16-/m0/s1
InChIKeyNDHVCPFGQGUGDY-INIZCTEOSA-N
MW461.95 g/mol
LogP4.56
Rot. Bonds7

About 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 10161770) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID10161770
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CCN(c2nc(-c3ccccc3)nc3[nH]c(COc4cccc(Cl)c4)cc23)C1
InChIInChI=1S/C25H24ClN5O2/c26-18-7-4-8-20(12-18)33-15-19-13-21-24(28-19)29-23(17-5-2-1-3-6-17)30-25(21)31-10-9-16(14-31)11-22(27)32/h1-8,12-13,16H,9-11,14-15H2,(H2,27,32)(H,28,29,30)/t16-/m0/s1
InChIKeyNDHVCPFGQGUGDY-INIZCTEOSA-N
XLogP4.56
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-(2-carbamoylpyrrolidin-1-yl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]acetate;sulfane
CID 162051298
N-[2-[[6-[(3-methylphenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128368
N-[2-[[2-phenyl-6-(pyridin-3-yloxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128485
1-[1-(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 58780769
2-[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 127266551
2-[1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]acetamide
CID 126808174
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 78979812
2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179913
(3S)-1-(2-pyridin-4-ylquinazolin-4-yl)pyrrolidine-3-carboxamide
CID 94434184
3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537192
methyl 2-[1-[2-[3-(2-methoxy-3-pyridinyl)phenyl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetate
CID 58578163
2-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]acetamide
CID 62341695

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (CID 10161770) is 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is NC(=O)C[C@@H]1CCN(c2nc(-c3ccccc3)nc3[nH]c(COc4cccc(Cl)c4)cc23)C1.
What is the InChIKey of 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is NDHVCPFGQGUGDY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-18-7-4-8-20(12-18)33-15-19-13-21-24(28-19)29-23(17-5-2-1-3-6-17)30-25(21)31-10-9-16(14-31)11-22(27)32/h1-8,12-13,16H,9-11,14-15H2,(H2,27,32)(H,28,29,30)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 461.95 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-[(3-chlorophenoxy)methyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 10161770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).