4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one

C25H27N5O3 — CID 53360046

IUPAC4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
SMILESCN1CCN(CCCOc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)CC1
InChIInChI=1S/C25H27N5O3/c1-29-11-13-30(14-12-29)10-5-15-32-18-7-4-6-17(16-18)24-27-22-19-8-2-3-9-20(19)33-25(31)21(22)23(26)28-24/h2-4,6-9,16H,5,10-15H2,1H3,(H2,26,27,28)
InChIKeySXWNJWOSJYWHPL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.00
Rot. Bonds6

About 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one

4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one (PubChem CID 53360046) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
PubChem CID53360046
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
SMILESCN1CCN(CCCOc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)CC1
InChIInChI=1S/C25H27N5O3/c1-29-11-13-30(14-12-29)10-5-15-32-18-7-4-6-17(16-18)24-27-22-19-8-2-3-9-20(19)33-25(31)21(22)23(26)28-24/h2-4,6-9,16H,5,10-15H2,1H3,(H2,26,27,28)
InChIKeySXWNJWOSJYWHPL-UHFFFAOYSA-N
XLogP3.00
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one (CID 53360046) is 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one is CN1CCN(CCCOc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)CC1.
What is the InChIKey of 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one?
The InChIKey is SXWNJWOSJYWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-29-11-13-30(14-12-29)10-5-15-32-18-7-4-6-17(16-18)24-27-22-19-8-2-3-9-20(19)33-25(31)21(22)23(26)28-24/h2-4,6-9,16H,5,10-15H2,1H3,(H2,26,27,28).
What are the key properties of 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one?
4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one has a molecular weight of 445.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 53360046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).