5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline

C24H30N6O3 — CID 57441922

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1N
InChIInChI=1S/C24H30N6O3/c1-15-13-32-10-8-29(15)23-18-5-6-20(17-4-7-21(31-3)19(25)12-17)26-22(18)27-24(28-23)30-9-11-33-14-16(30)2/h4-7,12,15-16H,8-11,13-14,25H2,1-3H3/t15-,16-/m0/s1
InChIKeyTWDPUOBVKZYWCL-HOTGVXAUSA-N
MW450.54 g/mol
LogP2.73
Rot. Bonds4

About 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline (PubChem CID 57441922) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline
PubChem CID57441922
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1N
InChIInChI=1S/C24H30N6O3/c1-15-13-32-10-8-29(15)23-18-5-6-20(17-4-7-21(31-3)19(25)12-17)26-22(18)27-24(28-23)30-9-11-33-14-16(30)2/h4-7,12,15-16H,8-11,13-14,25H2,1-3H3/t15-,16-/m0/s1
InChIKeyTWDPUOBVKZYWCL-HOTGVXAUSA-N
XLogP2.73
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline (CID 57441922) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1N.
What is the InChIKey of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline?
The InChIKey is TWDPUOBVKZYWCL-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15-13-32-10-8-29(15)23-18-5-6-20(17-4-7-21(31-3)19(25)12-17)26-22(18)27-24(28-23)30-9-11-33-14-16(30)2/h4-7,12,15-16H,8-11,13-14,25H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline has a molecular weight of 450.54 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline is sourced from PubChem (CID 57441922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).