3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide

C52H62N12O7 — CID 153496427

IUPAC3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide
SMILESC[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2ccc(-c3cccc(C(=O)NCCOCCNC(=O)c4cccc(-c5ccc6c(N7CCOC[C@@H]7C)nc(N7CCOC[C@@H]7C)nc6n5)c4)c3)nc2n1
InChIInChI=1S/C52H62N12O7/c1-33-29-68-23-17-61(33)47-41-11-13-43(55-45(41)57-51(59-47)63-19-25-70-31-35(63)3)37-7-5-9-39(27-37)49(65)53-15-21-67-22-16-54-50(66)40-10-6-8-38(28-40)44-14-12-42-46(56-44)58-52(64-20-26-71-32-36(64)4)60-48(42)62-18-24-69-30-34(62)2/h5-14,27-28,33-36H,15-26,29-32H2,1-4H3,(H,53,65)(H,54,66)/t33-,34+,35-,36+
InChIKeyRQSQGXLNDJNICR-VKAPFSNZSA-N
MW967.14 g/mol
LogP4.77
Rot. Bonds14

About 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide

3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide (PubChem CID 153496427) has the molecular formula C52H62N12O7 and a molecular weight of 967.14 g/mol. Its IUPAC name is 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide
PubChem CID153496427
Molecular FormulaC52H62N12O7
Molecular Weight967.14 g/mol
Exact Mass966.49
IUPAC Name3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide
SMILESC[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2ccc(-c3cccc(C(=O)NCCOCCNC(=O)c4cccc(-c5ccc6c(N7CCOC[C@@H]7C)nc(N7CCOC[C@@H]7C)nc6n5)c4)c3)nc2n1
InChIInChI=1S/C52H62N12O7/c1-33-29-68-23-17-61(33)47-41-11-13-43(55-45(41)57-51(59-47)63-19-25-70-31-35(63)3)37-7-5-9-39(27-37)49(65)53-15-21-67-22-16-54-50(66)40-10-6-8-38(28-40)44-14-12-42-46(56-44)58-52(64-20-26-71-32-36(64)4)60-48(42)62-18-24-69-30-34(62)2/h5-14,27-28,33-36H,15-26,29-32H2,1-4H3,(H,53,65)(H,54,66)/t33-,34+,35-,36+
InChIKeyRQSQGXLNDJNICR-VKAPFSNZSA-N
XLogP4.77
TPSA194.65 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.14
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide?
The IUPAC name of 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide (CID 153496427) is 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide.
What is the SMILES notation for 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide?
The canonical SMILES for 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide is C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2ccc(-c3cccc(C(=O)NCCOCCNC(=O)c4cccc(-c5ccc6c(N7CCOC[C@@H]7C)nc(N7CCOC[C@@H]7C)nc6n5)c4)c3)nc2n1.
What is the InChIKey of 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide?
The InChIKey is RQSQGXLNDJNICR-VKAPFSNZSA-N. The full InChI is InChI=1S/C52H62N12O7/c1-33-29-68-23-17-61(33)47-41-11-13-43(55-45(41)57-51(59-47)63-19-25-70-31-35(63)3)37-7-5-9-39(27-37)49(65)53-15-21-67-22-16-54-50(66)40-10-6-8-38(28-40)44-14-12-42-46(56-44)58-52(64-20-26-71-32-36(64)4)60-48(42)62-18-24-69-30-34(62)2/h5-14,27-28,33-36H,15-26,29-32H2,1-4H3,(H,53,65)(H,54,66)/t33-,34+,35-,36+.
What are the key properties of 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide?
3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide has a molecular weight of 967.14 g/mol, XLogP of 4.77, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(3R)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-[2-[2-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]benzoyl]amino]ethoxy]ethyl]benzamide is sourced from PubChem (CID 153496427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).