N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride

C13H17ClN6O — CID 46837765

IUPACN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)Cl)C3)c12
InChIInChI=1S/C13H17ClN6O/c1-8-4-16-10-9(8)11(19-7-18-10)20-3-2-13(15,6-20)5-17-12(14)21/h4,7H,2-3,5-6,15H2,1H3,(H,17,21)(H,16,18,19)
InChIKeyORWBSTVTJQRZPZ-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.12
Rot. Bonds3

About N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride

N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride (PubChem CID 46837765) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride
PubChem CID46837765
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC NameN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)Cl)C3)c12
InChIInChI=1S/C13H17ClN6O/c1-8-4-16-10-9(8)11(19-7-18-10)20-3-2-13(15,6-20)5-17-12(14)21/h4,7H,2-3,5-6,15H2,1H3,(H,17,21)(H,16,18,19)
InChIKeyORWBSTVTJQRZPZ-UHFFFAOYSA-N
XLogP1.12
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride?
The IUPAC name of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride (CID 46837765) is N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride.
What is the SMILES notation for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride?
The canonical SMILES for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride is Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)Cl)C3)c12.
What is the InChIKey of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride?
The InChIKey is ORWBSTVTJQRZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-8-4-16-10-9(8)11(19-7-18-10)20-3-2-13(15,6-20)5-17-12(14)21/h4,7H,2-3,5-6,15H2,1H3,(H,17,21)(H,16,18,19).
What are the key properties of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride?
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride has a molecular weight of 308.77 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamoyl chloride is sourced from PubChem (CID 46837765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).