2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde

C22H23N9O2 — CID 134288227

IUPAC2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3cccnc3)nc2n1C)c1ncc(C=O)cn1
InChIInChI=1S/C22H23N9O2/c1-29(22-24-10-15(14-32)11-25-22)13-17-26-18-20(30(17)2)27-19(16-4-3-5-23-12-16)28-21(18)31-6-8-33-9-7-31/h3-5,10-12,14H,6-9,13H2,1-2H3
InChIKeyJBGFYWASGPOTCC-UHFFFAOYSA-N
MW445.49 g/mol
LogP1.50
Rot. Bonds6

About 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde

2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde (PubChem CID 134288227) has the molecular formula C22H23N9O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde
PubChem CID134288227
Molecular FormulaC22H23N9O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde
SMILESCN(Cc1nc2c(N3CCOCC3)nc(-c3cccnc3)nc2n1C)c1ncc(C=O)cn1
InChIInChI=1S/C22H23N9O2/c1-29(22-24-10-15(14-32)11-25-22)13-17-26-18-20(30(17)2)27-19(16-4-3-5-23-12-16)28-21(18)31-6-8-33-9-7-31/h3-5,10-12,14H,6-9,13H2,1-2H3
InChIKeyJBGFYWASGPOTCC-UHFFFAOYSA-N
XLogP1.50
TPSA115.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde (CID 134288227) is 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde is CN(Cc1nc2c(N3CCOCC3)nc(-c3cccnc3)nc2n1C)c1ncc(C=O)cn1.
What is the InChIKey of 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde?
The InChIKey is JBGFYWASGPOTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2/c1-29(22-24-10-15(14-32)11-25-22)13-17-26-18-20(30(17)2)27-19(16-4-3-5-23-12-16)28-21(18)31-6-8-33-9-7-31/h3-5,10-12,14H,6-9,13H2,1-2H3.
What are the key properties of 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde?
2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde has a molecular weight of 445.49 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 134288227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).