4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C18H22BrN9O — CID 144771446

IUPAC4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)NCCCN(C)C)c(Br)c23)cnc1N
InChIInChI=1S/C18H22BrN9O/c1-28(2)5-3-4-22-18(29)14-13(19)12-16(24-9-25-17(12)27-14)26-11-6-10(7-20)15(21)23-8-11/h6-9,20H,3-5H2,1-2H3,(H2,21,23)(H,22,29)(H2,24,25,26,27)/b20-7+
InChIKeyOXMRLTIKFUBSCC-IFRROFPPSA-N
MW460.34 g/mol
LogP2.12
Rot. Bonds8

About 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 144771446) has the molecular formula C18H22BrN9O and a molecular weight of 460.34 g/mol. Its IUPAC name is 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID144771446
Molecular FormulaC18H22BrN9O
Molecular Weight460.34 g/mol
Exact Mass459.11
IUPAC Name4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)NCCCN(C)C)c(Br)c23)cnc1N
InChIInChI=1S/C18H22BrN9O/c1-28(2)5-3-4-22-18(29)14-13(19)12-16(24-9-25-17(12)27-14)26-11-6-10(7-20)15(21)23-8-11/h6-9,20H,3-5H2,1-2H3,(H2,21,23)(H,22,29)(H2,24,25,26,27)/b20-7+
InChIKeyOXMRLTIKFUBSCC-IFRROFPPSA-N
XLogP2.12
TPSA148.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771393
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 144594941
3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771347
6-amino-5-chloro-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 55041683
N-[3-(dimethylamino)propyl]-6-(3,5-dimethylanilino)pyrimidine-4-carboxamide
CID 109344929
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
4-(4-bromoanilino)-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109207821
6-(diethylamino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109344902
6-(3-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109344991
N-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344684
3-amino-N-[4-(dimethylamino)butyl]-5-methoxybenzamide
CID 81090806

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 144771446) is 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)NCCCN(C)C)c(Br)c23)cnc1N.
What is the InChIKey of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OXMRLTIKFUBSCC-IFRROFPPSA-N. The full InChI is InChI=1S/C18H22BrN9O/c1-28(2)5-3-4-22-18(29)14-13(19)12-16(24-9-25-17(12)27-14)26-11-6-10(7-20)15(21)23-8-11/h6-9,20H,3-5H2,1-2H3,(H2,21,23)(H,22,29)(H2,24,25,26,27)/b20-7+.
What are the key properties of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 460.34 g/mol, XLogP of 2.12, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 144771446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).