N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

C24H28ClN5O4 — CID 86608231

IUPACN-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCOc1c(C)c[n+]([O-])c(Cn2cc(C#CCCO)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C
InChIInChI=1S/C24H28ClN5O4/c1-14-11-30(33)17(15(2)19(14)34-6)13-29-12-16(9-7-8-10-31)18-20(25)26-23(27-21(18)29)28-22(32)24(3,4)5/h11-12,31H,8,10,13H2,1-6H3,(H,26,27,28,32)
InChIKeyOZTLPTMRLGVFMJ-UHFFFAOYSA-N
MW485.97 g/mol
LogP3.11
Rot. Bonds5

About N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 86608231) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
PubChem CID86608231
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC NameN-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCOc1c(C)c[n+]([O-])c(Cn2cc(C#CCCO)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C
InChIInChI=1S/C24H28ClN5O4/c1-14-11-30(33)17(15(2)19(14)34-6)13-29-12-16(9-7-8-10-31)18-20(25)26-23(27-21(18)29)28-22(32)24(3,4)5/h11-12,31H,8,10,13H2,1-6H3,(H,26,27,28,32)
InChIKeyOZTLPTMRLGVFMJ-UHFFFAOYSA-N
XLogP3.11
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (CID 86608231) is N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is COc1c(C)c[n+]([O-])c(Cn2cc(C#CCCO)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C.
What is the InChIKey of N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The InChIKey is OZTLPTMRLGVFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c1-14-11-30(33)17(15(2)19(14)34-6)13-29-12-16(9-7-8-10-31)18-20(25)26-23(27-21(18)29)28-22(32)24(3,4)5/h11-12,31H,8,10,13H2,1-6H3,(H,26,27,28,32).
What are the key properties of N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 485.97 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-(4-hydroxybut-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 86608231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).