N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C35H34N12O3 — CID 162037753

IUPACN-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCN(C)CCCNC(=O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1
InChIInChI=1S/C20H23N7O.C15H11N5O2/c1-27(2)7-3-6-22-20(28)17-9-16-18(23-12-24-19(16)26-17)25-15-5-4-13-10-21-11-14(13)8-15;21-15(22)12-4-11-13(17-7-18-14(11)20-12)19-10-2-1-8-5-16-6-9(8)3-10/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,22,28)(H2,23,24,25,26);1-4,6-7H,5H2,(H,21,22)(H2,17,18,19,20)
InChIKeyYWWHUWGSYUEOIT-UHFFFAOYSA-N
MW670.74 g/mol
LogP4.65
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 162037753) has the molecular formula C35H34N12O3 and a molecular weight of 670.74 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID162037753
Molecular FormulaC35H34N12O3
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC NameN-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCN(C)CCCNC(=O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1
InChIInChI=1S/C20H23N7O.C15H11N5O2/c1-27(2)7-3-6-22-20(28)17-9-16-18(23-12-24-19(16)26-17)25-15-5-4-13-10-21-11-14(13)8-15;21-15(22)12-4-11-13(17-7-18-14(11)20-12)19-10-2-1-8-5-16-6-9(8)3-10/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,22,28)(H2,23,24,25,26);1-4,6-7H,5H2,(H,21,22)(H2,17,18,19,20)
InChIKeyYWWHUWGSYUEOIT-UHFFFAOYSA-N
XLogP4.65
TPSA201.56 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159916919
4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 162082047
6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 161191773
4-(3-amino-1H-indazol-5-yl)-N-[3-(dimethylamino)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 170351912
4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 177257041
4-(4-bromoanilino)-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109207821
5-(3-chloro-4-methylanilino)-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109186013
N-[3-(dimethylamino)propyl]-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109344922
ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid
CID 158521338
6-(3-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109344991
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771446
N-[3-(dimethylamino)propyl]-6-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109344929

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 162037753) is N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CN(C)CCCNC(=O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.O=C(O)c1cc2c(Nc3ccc4c(c3)C=NC4)ncnc2[nH]1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YWWHUWGSYUEOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O.C15H11N5O2/c1-27(2)7-3-6-22-20(28)17-9-16-18(23-12-24-19(16)26-17)25-15-5-4-13-10-21-11-14(13)8-15;21-15(22)12-4-11-13(17-7-18-14(11)20-12)19-10-2-1-8-5-16-6-9(8)3-10/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,22,28)(H2,23,24,25,26);1-4,6-7H,5H2,(H,21,22)(H2,17,18,19,20).
What are the key properties of N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 670.74 g/mol, XLogP of 4.65, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 162037753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).