butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium

C25H36N5O2+ — CID 3612648

IUPACbutan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium
SMILESCCC(C)[NH+](CCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1
InChIInChI=1S/C25H35N5O2/c1-4-18(2)28(20-10-6-5-7-11-20)15-14-26-24(32)17-29-22-13-9-8-12-21(22)25-27-23(31)16-19(3)30(25)29/h8-9,12-13,16,18,20H,4-7,10-11,14-15,17H2,1-3H3,(H,26,32)/p+1
InChIKeyXGVVKGGRFAYRCW-UHFFFAOYSA-O
MW438.60 g/mol
LogP2.09
Rot. Bonds8

About butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium

butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium (PubChem CID 3612648) has the molecular formula C25H36N5O2+ and a molecular weight of 438.60 g/mol. Its IUPAC name is butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium.

Molecular Properties

Compound Namebutan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium
PubChem CID3612648
Molecular FormulaC25H36N5O2+
Molecular Weight438.60 g/mol
Exact Mass438.29
IUPAC Namebutan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium
SMILESCCC(C)[NH+](CCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1
InChIInChI=1S/C25H35N5O2/c1-4-18(2)28(20-10-6-5-7-11-20)15-14-26-24(32)17-29-22-13-9-8-12-21(22)25-27-23(31)16-19(3)30(25)29/h8-9,12-13,16,18,20H,4-7,10-11,14-15,17H2,1-3H3,(H,26,32)/p+1
InChIKeyXGVVKGGRFAYRCW-UHFFFAOYSA-O
XLogP2.09
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium?
The IUPAC name of butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium (CID 3612648) is butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium.
What is the SMILES notation for butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium?
The canonical SMILES for butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium is CCC(C)[NH+](CCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21)C1CCCCC1.
What is the InChIKey of butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium?
The InChIKey is XGVVKGGRFAYRCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35N5O2/c1-4-18(2)28(20-10-6-5-7-11-20)15-14-26-24(32)17-29-22-13-9-8-12-21(22)25-27-23(31)16-19(3)30(25)29/h8-9,12-13,16,18,20H,4-7,10-11,14-15,17H2,1-3H3,(H,26,32)/p+1.
What are the key properties of butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium?
butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium has a molecular weight of 438.60 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium is sourced from PubChem (CID 3612648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).