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

C25H29N5O3 — CID 126516245

IUPAC5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde
SMILESCc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C=O
InChIInChI=1S/C25H29N5O3/c1-16-4-5-19(12-20(16)13-31)22-7-6-21-23(26-22)27-25(30-9-11-33-15-18(30)3)28-24(21)29-8-10-32-14-17(29)2/h4-7,12-13,17-18H,8-11,14-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyIDBWGKRLDFSMJR-ROUUACIJSA-N
MW447.54 g/mol
LogP3.26
Rot. Bonds4

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

5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde (PubChem CID 126516245) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde
PubChem CID126516245
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde
SMILESCc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C=O
InChIInChI=1S/C25H29N5O3/c1-16-4-5-19(12-20(16)13-31)22-7-6-21-23(26-22)27-25(30-9-11-33-15-18(30)3)28-24(21)29-8-10-32-14-17(29)2/h4-7,12-13,17-18H,8-11,14-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyIDBWGKRLDFSMJR-ROUUACIJSA-N
XLogP3.26
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-methylbenzaldehyde?
The IUPAC name of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde (CID 126516245) is 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde?
The canonical SMILES for 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde is Cc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C=O.
What is the InChIKey of 5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde?
The InChIKey is IDBWGKRLDFSMJR-ROUUACIJSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16-4-5-19(12-20(16)13-31)22-7-6-21-23(26-22)27-25(30-9-11-33-15-18(30)3)28-24(21)29-8-10-32-14-17(29)2/h4-7,12-13,17-18H,8-11,14-15H2,1-3H3/t17-,18-/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-methylbenzaldehyde?
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methylbenzaldehyde has a molecular weight of 447.54 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylbenzaldehyde is sourced from PubChem (CID 126516245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).