2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide

C24H22N6O2 — CID 177257068

IUPAC2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide
SMILESNCC(=O)NCC#Cc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIInChI=1S/C24H22N6O2/c25-14-22(31)26-12-4-7-19-13-21-23(27-16-28-24(21)30-19)29-18-8-10-20(11-9-18)32-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,16H,12,14-15,25H2,(H,26,31)(H2,27,28,29,30)
InChIKeyAKFQNPCCLHBBHA-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.71
Rot. Bonds7

About 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide

2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide (PubChem CID 177257068) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide
PubChem CID177257068
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide
SMILESNCC(=O)NCC#Cc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIInChI=1S/C24H22N6O2/c25-14-22(31)26-12-4-7-19-13-21-23(27-16-28-24(21)30-19)29-18-8-10-20(11-9-18)32-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,16H,12,14-15,25H2,(H,26,31)(H2,27,28,29,30)
InChIKeyAKFQNPCCLHBBHA-UHFFFAOYSA-N
XLogP2.71
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 177257041
[4-(4-phenylmethoxyanilino)quinazolin-7-yl] acetate
CID 54081990
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
N-[7-methoxy-4-(4-phenylmethoxyanilino)quinazolin-6-yl]propanamide
CID 134138310
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carboxylic acid
CID 22112894
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
6-bromo-N-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 90989523
6,8-dibromo-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 23966453

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide?
The IUPAC name of 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide (CID 177257068) is 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide is NCC(=O)NCC#Cc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1.
What is the InChIKey of 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide?
The InChIKey is AKFQNPCCLHBBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c25-14-22(31)26-12-4-7-19-13-21-23(27-16-28-24(21)30-19)29-18-8-10-20(11-9-18)32-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,13,16H,12,14-15,25H2,(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide?
2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide has a molecular weight of 426.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 177257068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).