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

C13H18N6O — CID 46837763

IUPACN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNC=O)C3)c12
InChIInChI=1S/C13H18N6O/c1-9-4-16-11-10(9)12(18-7-17-11)19-3-2-13(14,6-19)5-15-8-20/h4,7-8H,2-3,5-6,14H2,1H3,(H,15,20)(H,16,17,18)
InChIKeyHJKJOITUNKJRKI-UHFFFAOYSA-N
MW274.33 g/mol
LogP-0.08
Rot. Bonds4

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

N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide (PubChem CID 46837763) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide
PubChem CID46837763
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC NameN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNC=O)C3)c12
InChIInChI=1S/C13H18N6O/c1-9-4-16-11-10(9)12(18-7-17-11)19-3-2-13(14,6-19)5-15-8-20/h4,7-8H,2-3,5-6,14H2,1H3,(H,15,20)(H,16,17,18)
InChIKeyHJKJOITUNKJRKI-UHFFFAOYSA-N
XLogP-0.08
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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]formamide?
The IUPAC name of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide (CID 46837763) is N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide.
What is the SMILES notation for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide?
The canonical SMILES for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide is Cc1c[nH]c2ncnc(N3CCC(N)(CNC=O)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]formamide?
The InChIKey is HJKJOITUNKJRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-9-4-16-11-10(9)12(18-7-17-11)19-3-2-13(14,6-19)5-15-8-20/h4,7-8H,2-3,5-6,14H2,1H3,(H,15,20)(H,16,17,18).
What are the key properties of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide?
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]formamide has a molecular weight of 274.33 g/mol, XLogP of -0.08, 4 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]formamide is sourced from PubChem (CID 46837763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).