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

C23H28N6O2 — CID 25262625

IUPAC3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(N)c3)nc2n1
InChIInChI=1S/C23H28N6O2/c1-15-13-30-10-8-28(15)22-19-6-7-20(17-4-3-5-18(24)12-17)25-21(19)26-23(27-22)29-9-11-31-14-16(29)2/h3-7,12,15-16H,8-11,13-14,24H2,1-2H3/t15-,16-/m0/s1
InChIKeyCEEGJYBBFDICFB-HOTGVXAUSA-N
MW420.52 g/mol
LogP2.72
Rot. Bonds3

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

3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline (PubChem CID 25262625) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline.

Molecular Properties

Compound Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline
PubChem CID25262625
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(N)c3)nc2n1
InChIInChI=1S/C23H28N6O2/c1-15-13-30-10-8-28(15)22-19-6-7-20(17-4-3-5-18(24)12-17)25-21(19)26-23(27-22)29-9-11-31-14-16(29)2/h3-7,12,15-16H,8-11,13-14,24H2,1-2H3/t15-,16-/m0/s1
InChIKeyCEEGJYBBFDICFB-HOTGVXAUSA-N
XLogP2.72
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline?
The IUPAC name of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline (CID 25262625) is 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline.
What is the SMILES notation for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline?
The canonical SMILES for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(N)c3)nc2n1.
What is the InChIKey of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline?
The InChIKey is CEEGJYBBFDICFB-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-13-30-10-8-28(15)22-19-6-7-20(17-4-3-5-18(24)12-17)25-21(19)26-23(27-22)29-9-11-31-14-16(29)2/h3-7,12,15-16H,8-11,13-14,24H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline?
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline has a molecular weight of 420.52 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]aniline is sourced from PubChem (CID 25262625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).