methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate

C26H31FN6O3 — CID 171342101

IUPACmethyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CC(F)CC5)CC2)c1
InChIInChI=1S/C26H31FN6O3/c1-36-21(34)12-16-3-2-4-18(11-16)31-25(35)26(14-28)7-9-33(10-8-26)24-22-19-13-17(27)5-6-20(19)32-23(22)29-15-30-24/h2-4,11,15,17H,5-10,12-14,28H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyBFGOZASAFXOVMV-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate

methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate (PubChem CID 171342101) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
PubChem CID171342101
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Namemethyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CC(F)CC5)CC2)c1
InChIInChI=1S/C26H31FN6O3/c1-36-21(34)12-16-3-2-4-18(11-16)31-25(35)26(14-28)7-9-33(10-8-26)24-22-19-13-17(27)5-6-20(19)32-23(22)29-15-30-24/h2-4,11,15,17H,5-10,12-14,28H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyBFGOZASAFXOVMV-UHFFFAOYSA-N
XLogP2.68
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate (CID 171342101) is methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CC(F)CC5)CC2)c1.
What is the InChIKey of methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is BFGOZASAFXOVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-36-21(34)12-16-3-2-4-18(11-16)31-25(35)26(14-28)7-9-33(10-8-26)24-22-19-13-17(27)5-6-20(19)32-23(22)29-15-30-24/h2-4,11,15,17H,5-10,12-14,28H2,1H3,(H,31,35)(H,29,30,32).
What are the key properties of methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate?
methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 494.57 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(aminomethyl)-1-(6-fluoro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 171342101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).