4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

C13H15N5O — CID 143181523

IUPAC4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESCNc1ncnc2[nH]c(C3=CCN(C=O)CC3)cc12
InChIInChI=1S/C13H15N5O/c1-14-12-10-6-11(17-13(10)16-7-15-12)9-2-4-18(8-19)5-3-9/h2,6-8H,3-5H2,1H3,(H2,14,15,16,17)
InChIKeyXYGDBIOSBMVIHV-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.25
Rot. Bonds3

About 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 143181523) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
PubChem CID143181523
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESCNc1ncnc2[nH]c(C3=CCN(C=O)CC3)cc12
InChIInChI=1S/C13H15N5O/c1-14-12-10-6-11(17-13(10)16-7-15-12)9-2-4-18(8-19)5-3-9/h2,6-8H,3-5H2,1H3,(H2,14,15,16,17)
InChIKeyXYGDBIOSBMVIHV-UHFFFAOYSA-N
XLogP1.25
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The IUPAC name of 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 143181523) is 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is CNc1ncnc2[nH]c(C3=CCN(C=O)CC3)cc12.
What is the InChIKey of 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The InChIKey is XYGDBIOSBMVIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-14-12-10-6-11(17-13(10)16-7-15-12)9-2-4-18(8-19)5-3-9/h2,6-8H,3-5H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 257.30 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 143181523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).