2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide

C22H29N5O3 — CID 22511505

IUPAC2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCCC(C(=O)NCCCN1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21
InChIInChI=1S/C22H29N5O3/c1-3-18(22(29)23-9-6-10-25-11-13-30-14-12-25)27-19-8-5-4-7-17(19)21-24-20(28)15-16(2)26(21)27/h4-5,7-8,15,18H,3,6,9-14H2,1-2H3,(H,23,29)
InChIKeyMLBLGXUQVBUGLK-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.75
Rot. Bonds7

About 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide

2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 22511505) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID22511505
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCCC(C(=O)NCCCN1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21
InChIInChI=1S/C22H29N5O3/c1-3-18(22(29)23-9-6-10-25-11-13-30-14-12-25)27-19-8-5-4-7-17(19)21-24-20(28)15-16(2)26(21)27/h4-5,7-8,15,18H,3,6,9-14H2,1-2H3,(H,23,29)
InChIKeyMLBLGXUQVBUGLK-UHFFFAOYSA-N
XLogP1.75
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide (CID 22511505) is 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide is CCC(C(=O)NCCCN1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21.
What is the InChIKey of 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is MLBLGXUQVBUGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-18(22(29)23-9-6-10-25-11-13-30-14-12-25)27-19-8-5-4-7-17(19)21-24-20(28)15-16(2)26(21)27/h4-5,7-8,15,18H,3,6,9-14H2,1-2H3,(H,23,29).
What are the key properties of 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 411.51 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 22511505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).