2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde

C28H34N6O3 — CID 87669436

IUPAC2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde
SMILESCc1ccc(CC=O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H34N6O3/c1-21-3-4-22(6-12-35)17-26(21)32(2)27-5-7-29-28(31-27)30-23-18-24(33-8-13-36-14-9-33)20-25(19-23)34-10-15-37-16-11-34/h3-5,7,12,17-20H,6,8-11,13-16H2,1-2H3,(H,29,30,31)
InChIKeyNMTUOGMRFKRBOV-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.71
Rot. Bonds8

About 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde

2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde (PubChem CID 87669436) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde
PubChem CID87669436
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde
SMILESCc1ccc(CC=O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H34N6O3/c1-21-3-4-22(6-12-35)17-26(21)32(2)27-5-7-29-28(31-27)30-23-18-24(33-8-13-36-14-9-33)20-25(19-23)34-10-15-37-16-11-34/h3-5,7,12,17-20H,6,8-11,13-16H2,1-2H3,(H,29,30,31)
InChIKeyNMTUOGMRFKRBOV-UHFFFAOYSA-N
XLogP3.71
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde?
The IUPAC name of 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde (CID 87669436) is 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde.
What is the SMILES notation for 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde?
The canonical SMILES for 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde is Cc1ccc(CC=O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde?
The InChIKey is NMTUOGMRFKRBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-21-3-4-22(6-12-35)17-26(21)32(2)27-5-7-29-28(31-27)30-23-18-24(33-8-13-36-14-9-33)20-25(19-23)34-10-15-37-16-11-34/h3-5,7,12,17-20H,6,8-11,13-16H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde?
2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde has a molecular weight of 502.62 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde is sourced from PubChem (CID 87669436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).